2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate

C49H57Cl2N7O5 — CID 158624914

IUPAC2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate
SMILESCCOC(=O)CC1=Nc2ccccc2C1.CCOC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2n2c1nc1ccccc12.C[C@@H]1CNC[C@H](C)C1.O=Cc1c(Cl)ccnc1Cl
InChIInChI=1S/C24H26N4O2.C12H13NO2.C7H15N.C6H3Cl2NO/c1-4-30-24(29)18-12-17-20(27-13-15(2)11-16(3)14-27)9-10-25-22(17)28-21-8-6-5-7-19(21)26-23(18)28;1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10;1-6-3-7(2)5-8-4-6;7-5-1-2-9-6(8)4(5)3-10/h5-10,12,15-16H,4,11,13-14H2,1-3H3;3-6H,2,7-8H2,1H3;6-8H,3-5H2,1-2H3;1-3H/t15-,16+;;6-,7+;
InChIKeyHYLUXZJEGMJYKP-BOPPTSIJSA-N
MW894.94 g/mol
LogP10.42
Rot. Bonds7

About 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate

2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate (PubChem CID 158624914) has the molecular formula C49H57Cl2N7O5 and a molecular weight of 894.94 g/mol. Its IUPAC name is 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate.

Molecular Properties

Compound Name2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate
PubChem CID158624914
Molecular FormulaC49H57Cl2N7O5
Molecular Weight894.94 g/mol
Exact Mass893.38
IUPAC Name2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate
SMILESCCOC(=O)CC1=Nc2ccccc2C1.CCOC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2n2c1nc1ccccc12.C[C@@H]1CNC[C@H](C)C1.O=Cc1c(Cl)ccnc1Cl
InChIInChI=1S/C24H26N4O2.C12H13NO2.C7H15N.C6H3Cl2NO/c1-4-30-24(29)18-12-17-20(27-13-15(2)11-16(3)14-27)9-10-25-22(17)28-21-8-6-5-7-19(21)26-23(18)28;1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10;1-6-3-7(2)5-8-4-6;7-5-1-2-9-6(8)4(5)3-10/h5-10,12,15-16H,4,11,13-14H2,1-3H3;3-6H,2,7-8H2,1H3;6-8H,3-5H2,1-2H3;1-3H/t15-,16+;;6-,7+;
InChIKeyHYLUXZJEGMJYKP-BOPPTSIJSA-N
XLogP10.42
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.94
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
CID 42610933
2-(Dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2lambda6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
CID 42643918
Ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate
CID 70883505
Methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate
CID 70883553
6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
CID 158535928
Ethyl 3-methylbenzimidazo[2,1-f]-1,6-naphthyridine-2-carboxylate
CID 639421
Ethyl 5-methyl-6,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene-4-carboxylate
CID 14867812
Ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate
CID 19592765
Ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinoline-3-carboxylate
CID 19592824
3-chloro-6'-(6-morpholin-4-yl-1H-benzoimidazol-2-yl)-[2,3]bipyridinyl-5-carboxylic acid methyl ester
CID 25060158
methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 25060159
[3-[8-Chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]methyl 4-aminobenzoate
CID 89087364

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate?
The IUPAC name of 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate (CID 158624914) is 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate.
What is the SMILES notation for 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate?
The canonical SMILES for 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate is CCOC(=O)CC1=Nc2ccccc2C1.CCOC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2n2c1nc1ccccc12.C[C@@H]1CNC[C@H](C)C1.O=Cc1c(Cl)ccnc1Cl.
What is the InChIKey of 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate?
The InChIKey is HYLUXZJEGMJYKP-BOPPTSIJSA-N. The full InChI is InChI=1S/C24H26N4O2.C12H13NO2.C7H15N.C6H3Cl2NO/c1-4-30-24(29)18-12-17-20(27-13-15(2)11-16(3)14-27)9-10-25-22(17)28-21-8-6-5-7-19(21)26-23(18)28;1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10;1-6-3-7(2)5-8-4-6;7-5-1-2-9-6(8)4(5)3-10/h5-10,12,15-16H,4,11,13-14H2,1-3H3;3-6H,2,7-8H2,1H3;6-8H,3-5H2,1-2H3;1-3H/t15-,16+;;6-,7+;.
What are the key properties of 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate?
2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate has a molecular weight of 894.94 g/mol, XLogP of 10.42, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloropyridine-3-carbaldehyde;(3S,5R)-3,5-dimethylpiperidine;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;ethyl 2-(3H-indol-2-yl)acetate is sourced from PubChem (CID 158624914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).