N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide

C36H43N5O2 — CID 170633890

IUPACN-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide
SMILES[H]/N=C/c1c(CC)cccc1C1=CC2(C=C2)C(C(=C)C(=O)Nc2cc(NC(=O)CCN3CCCC3(C)C)cnc2C)CC=C1
InChIInChI=1S/C36H43N5O2/c1-6-26-10-7-12-29(30(26)22-37)27-11-8-13-31(36(21-27)16-17-36)24(2)34(43)40-32-20-28(23-38-25(32)3)39-33(42)14-19-41-18-9-15-35(41,4)5/h7-8,10-12,16-17,20-23,31,37H,2,6,9,13-15,18-19H2,1,3-5H3,(H,39,42)(H,40,43)/b37-22+
InChIKeyNORWMNGOHVXPIP-SEBMTOOBSA-N
MW577.77 g/mol
LogP6.86
Rot. Bonds10

About N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide

N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide (PubChem CID 170633890) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide
PubChem CID170633890
Molecular FormulaC36H43N5O2
Molecular Weight577.77 g/mol
Exact Mass577.34
IUPAC NameN-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide
SMILES[H]/N=C/c1c(CC)cccc1C1=CC2(C=C2)C(C(=C)C(=O)Nc2cc(NC(=O)CCN3CCCC3(C)C)cnc2C)CC=C1
InChIInChI=1S/C36H43N5O2/c1-6-26-10-7-12-29(30(26)22-37)27-11-8-13-31(36(21-27)16-17-36)24(2)34(43)40-32-20-28(23-38-25(32)3)39-33(42)14-19-41-18-9-15-35(41,4)5/h7-8,10-12,16-17,20-23,31,37H,2,6,9,13-15,18-19H2,1,3-5H3,(H,39,42)(H,40,43)/b37-22+
InChIKeyNORWMNGOHVXPIP-SEBMTOOBSA-N
XLogP6.86
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)phenyl]-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
CID 63215911
N-[5-[(E)-1-[2-(2,2-dimethylpiperidin-1-yl)ethylamino]prop-1-enyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 170634173
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
CID 167139066
2-(1,3-dimethylpyrazol-4-yl)-N-[5-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548387
N-[5-[3-[cyclobutyl(cyclopentyl)amino]propanoylamino]-2-methyl-3-pyridinyl]-2-methylpropanamide
CID 170634276
(E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide
CID 170633868
N-(2-amino-4-fluorophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butanamide
CID 63215697
3-(2,2-dimethylpyrrolidin-1-yl)-N-methylpropanamide
CID 130638261
2-(2,2-dimethylpyrrolidin-1-yl)-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide
CID 167444193
N-(3-chlorophenyl)-3-(2,2-dimethylpiperazin-1-yl)propanamide
CID 65462766
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
(2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen
CID 170634349

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide?
The IUPAC name of N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide (CID 170633890) is N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide?
The canonical SMILES for N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide is [H]/N=C/c1c(CC)cccc1C1=CC2(C=C2)C(C(=C)C(=O)Nc2cc(NC(=O)CCN3CCCC3(C)C)cnc2C)CC=C1.
What is the InChIKey of N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide?
The InChIKey is NORWMNGOHVXPIP-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H43N5O2/c1-6-26-10-7-12-29(30(26)22-37)27-11-8-13-31(36(21-27)16-17-36)24(2)34(43)40-32-20-28(23-38-25(32)3)39-33(42)14-19-41-18-9-15-35(41,4)5/h7-8,10-12,16-17,20-23,31,37H,2,6,9,13-15,18-19H2,1,3-5H3,(H,39,42)(H,40,43)/b37-22+.
What are the key properties of N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide?
N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide has a molecular weight of 577.77 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-methyl-3-pyridinyl]-2-[5-(3-ethyl-2-methanimidoylphenyl)spiro[2.6]nona-1,4,6-trien-9-yl]prop-2-enamide is sourced from PubChem (CID 170633890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).