2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde

C181H265N33O14 — CID 159026466

IUPAC2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde
SMILESC=Cc1ccnc(CCCC(=O)N(CC)CC)c1.C=Cc1ccnc(CCCC(=O)NCC2CCCN2CC)c1.C=Cc1ccnc(CNCC(=O)N(CC)CC(C)(C)N(C)C)c1.C=Cc1ccnc(CNCC(=O)N(CC)CC2CCCN2C)c1.C=Cc1ccnc(CNCC(=O)N(CC)CCN(CC)CC)c1.C=Cc1ccnc(CNCC(=O)N2CCN(C)CC2)c1.CCN(CC)CCCCNC(=O)CCCc1cc(C=O)ccn1.O=Cc1ccnc(CCCC(=O)N2CCC(Cc3ccccc3)CC2)c1.O=Cc1ccnc(CCCC(=O)NC2CCN(Cc3ccccc3)C2)c1.O=Cc1ccnc(CNCC(=O)N2CCC[C@@H]2CN2CCCC2)c1
InChIInChI=1S/C22H26N2O2.C21H25N3O2.C18H26N4O2.C18H28N4O.2C18H30N4O.C18H29N3O2.C18H27N3O.C15H22N4O.C15H22N2O/c25-17-20-9-12-23-21(16-20)7-4-8-22(26)24-13-10-19(11-14-24)15-18-5-2-1-3-6-18;25-16-18-9-11-22-19(13-18)7-4-8-21(26)23-20-10-12-24(15-20)14-17-5-2-1-3-6-17;23-14-15-5-6-20-16(10-15)11-19-12-18(24)22-9-3-4-17(22)13-21-7-1-2-8-21;1-4-15-8-9-20-16(11-15)12-19-13-18(23)22(5-2)14-17-7-6-10-21(17)3;1-7-15-9-10-20-16(11-15)12-19-13-17(23)22(8-2)14-18(3,4)21(5)6;1-5-16-9-10-20-17(13-16)14-19-15-18(23)22(8-4)12-11-21(6-2)7-3;1-3-21(4-2)13-6-5-11-20-18(23)9-7-8-17-14-16(15-22)10-12-19-17;1-3-15-10-11-19-16(13-15)7-5-9-18(22)20-14-17-8-6-12-21(17)4-2;1-3-13-4-5-17-14(10-13)11-16-12-15(20)19-8-6-18(2)7-9-19;1-4-13-10-11-16-14(12-13)8-7-9-15(18)17(5-2)6-3/h1-3,5-6,9,12,16-17,19H,4,7-8,10-11,13-15H2;1-3,5-6,9,11,13,16,20H,4,7-8,10,12,14-15H2,(H,23,26);5-6,10,14,17,19H,1-4,7-9,11-13H2;4,8-9,11,17,19H,1,5-7,10,12-14H2,2-3H3;7,9-11,19H,1,8,12-14H2,2-6H3;5,9-10,13,19H,1,6-8,11-12,14-15H2,2-4H3;10,12,14-15H,3-9,11,13H2,1-2H3,(H,20,23);3,10-11,13,17H,1,4-9,12,14H2,2H3,(H,20,22);3-5,10,16H,1,6-9,11-12H2,2H3;4,10-12H,1,5-9H2,2-3H3/t;;17-;;;;;;;/m..1......./s1
InChIKeyJUILKQFAEYZWHH-ZXRVTSGKSA-N
MW3127.33 g/mol
LogP21.75
Rot. Bonds82

About 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde

2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde (PubChem CID 159026466) has the molecular formula C181H265N33O14 and a molecular weight of 3127.33 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde
PubChem CID159026466
Molecular FormulaC181H265N33O14
Molecular Weight3127.33 g/mol
Exact Mass3125.10
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde
SMILESC=Cc1ccnc(CCCC(=O)N(CC)CC)c1.C=Cc1ccnc(CCCC(=O)NCC2CCCN2CC)c1.C=Cc1ccnc(CNCC(=O)N(CC)CC(C)(C)N(C)C)c1.C=Cc1ccnc(CNCC(=O)N(CC)CC2CCCN2C)c1.C=Cc1ccnc(CNCC(=O)N(CC)CCN(CC)CC)c1.C=Cc1ccnc(CNCC(=O)N2CCN(C)CC2)c1.CCN(CC)CCCCNC(=O)CCCc1cc(C=O)ccn1.O=Cc1ccnc(CCCC(=O)N2CCC(Cc3ccccc3)CC2)c1.O=Cc1ccnc(CCCC(=O)NC2CCN(Cc3ccccc3)C2)c1.O=Cc1ccnc(CNCC(=O)N2CCC[C@@H]2CN2CCCC2)c1
InChIInChI=1S/C22H26N2O2.C21H25N3O2.C18H26N4O2.C18H28N4O.2C18H30N4O.C18H29N3O2.C18H27N3O.C15H22N4O.C15H22N2O/c25-17-20-9-12-23-21(16-20)7-4-8-22(26)24-13-10-19(11-14-24)15-18-5-2-1-3-6-18;25-16-18-9-11-22-19(13-18)7-4-8-21(26)23-20-10-12-24(15-20)14-17-5-2-1-3-6-17;23-14-15-5-6-20-16(10-15)11-19-12-18(24)22-9-3-4-17(22)13-21-7-1-2-8-21;1-4-15-8-9-20-16(11-15)12-19-13-18(23)22(5-2)14-17-7-6-10-21(17)3;1-7-15-9-10-20-16(11-15)12-19-13-17(23)22(8-2)14-18(3,4)21(5)6;1-5-16-9-10-20-17(13-16)14-19-15-18(23)22(8-4)12-11-21(6-2)7-3;1-3-21(4-2)13-6-5-11-20-18(23)9-7-8-17-14-16(15-22)10-12-19-17;1-3-15-10-11-19-16(13-15)7-5-9-18(22)20-14-17-8-6-12-21(17)4-2;1-3-13-4-5-17-14(10-13)11-16-12-15(20)19-8-6-18(2)7-9-19;1-4-13-10-11-16-14(12-13)8-7-9-15(18)17(5-2)6-3/h1-3,5-6,9,12,16-17,19H,4,7-8,10-11,13-15H2;1-3,5-6,9,11,13,16,20H,4,7-8,10,12,14-15H2,(H,23,26);5-6,10,14,17,19H,1-4,7-9,11-13H2;4,8-9,11,17,19H,1,5-7,10,12-14H2,2-3H3;7,9-11,19H,1,8,12-14H2,2-6H3;5,9-10,13,19H,1,6-8,11-12,14-15H2,2-4H3;10,12,14-15H,3-9,11,13H2,1-2H3,(H,20,23);3,10-11,13,17H,1,4-9,12,14H2,2H3,(H,20,22);3-5,10,16H,1,6-9,11-12H2,2H3;4,10-12H,1,5-9H2,2-3H3/t;;17-;;;;;;;/m..1......./s1
InChIKeyJUILKQFAEYZWHH-ZXRVTSGKSA-N
XLogP21.75
TPSA512.72 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds82
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003127.33
LogP ≤ 521.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde (CID 159026466) is 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde is C=Cc1ccnc(CCCC(=O)N(CC)CC)c1.C=Cc1ccnc(CCCC(=O)NCC2CCCN2CC)c1.C=Cc1ccnc(CNCC(=O)N(CC)CC(C)(C)N(C)C)c1.C=Cc1ccnc(CNCC(=O)N(CC)CC2CCCN2C)c1.C=Cc1ccnc(CNCC(=O)N(CC)CCN(CC)CC)c1.C=Cc1ccnc(CNCC(=O)N2CCN(C)CC2)c1.CCN(CC)CCCCNC(=O)CCCc1cc(C=O)ccn1.O=Cc1ccnc(CCCC(=O)N2CCC(Cc3ccccc3)CC2)c1.O=Cc1ccnc(CCCC(=O)NC2CCN(Cc3ccccc3)C2)c1.O=Cc1ccnc(CNCC(=O)N2CCC[C@@H]2CN2CCCC2)c1.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde?
The InChIKey is JUILKQFAEYZWHH-ZXRVTSGKSA-N. The full InChI is InChI=1S/C22H26N2O2.C21H25N3O2.C18H26N4O2.C18H28N4O.2C18H30N4O.C18H29N3O2.C18H27N3O.C15H22N4O.C15H22N2O/c25-17-20-9-12-23-21(16-20)7-4-8-22(26)24-13-10-19(11-14-24)15-18-5-2-1-3-6-18;25-16-18-9-11-22-19(13-18)7-4-8-21(26)23-20-10-12-24(15-20)14-17-5-2-1-3-6-17;23-14-15-5-6-20-16(10-15)11-19-12-18(24)22-9-3-4-17(22)13-21-7-1-2-8-21;1-4-15-8-9-20-16(11-15)12-19-13-18(23)22(5-2)14-17-7-6-10-21(17)3;1-7-15-9-10-20-16(11-15)12-19-13-17(23)22(8-2)14-18(3,4)21(5)6;1-5-16-9-10-20-17(13-16)14-19-15-18(23)22(8-4)12-11-21(6-2)7-3;1-3-21(4-2)13-6-5-11-20-18(23)9-7-8-17-14-16(15-22)10-12-19-17;1-3-15-10-11-19-16(13-15)7-5-9-18(22)20-14-17-8-6-12-21(17)4-2;1-3-13-4-5-17-14(10-13)11-16-12-15(20)19-8-6-18(2)7-9-19;1-4-13-10-11-16-14(12-13)8-7-9-15(18)17(5-2)6-3/h1-3,5-6,9,12,16-17,19H,4,7-8,10-11,13-15H2;1-3,5-6,9,11,13,16,20H,4,7-8,10,12,14-15H2,(H,23,26);5-6,10,14,17,19H,1-4,7-9,11-13H2;4,8-9,11,17,19H,1,5-7,10,12-14H2,2-3H3;7,9-11,19H,1,8,12-14H2,2-6H3;5,9-10,13,19H,1,6-8,11-12,14-15H2,2-4H3;10,12,14-15H,3-9,11,13H2,1-2H3,(H,20,23);3,10-11,13,17H,1,4-9,12,14H2,2H3,(H,20,22);3-5,10,16H,1,6-9,11-12H2,2H3;4,10-12H,1,5-9H2,2-3H3/t;;17-;;;;;;;/m..1......./s1.
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde?
2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde has a molecular weight of 3127.33 g/mol, XLogP of 21.75, 82 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]pyridine-4-carbaldehyde;N-(1-benzylpyrrolidin-3-yl)-4-(4-formyl-2-pyridinyl)butanamide;N-[4-(diethylamino)butyl]-4-(4-formyl-2-pyridinyl)butanamide;N-[2-(diethylamino)ethyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;N-[2-(dimethylamino)-2-methylpropyl]-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;4-(4-ethenyl-2-pyridinyl)-N,N-diethylbutanamide;4-(4-ethenyl-2-pyridinyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]butanamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide;2-[(4-ethenyl-2-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone;2-[[[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]amino]methyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 159026466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).