N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide

C18H25N3O2 — CID 134711871

IUPACN-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide
SMILESCN1C[C@@H]2C[C@H](N(C)C(=O)c3cccc(CN)c3)C[C@@H]2CC1=O
InChIInChI=1S/C18H25N3O2/c1-20-11-15-8-16(7-14(15)9-17(20)22)21(2)18(23)13-5-3-4-12(6-13)10-19/h3-6,14-16H,7-11,19H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyNIIVBQZZKBHVJI-OWCLPIDISA-N
MW315.42 g/mol
LogP1.47
Rot. Bonds3

About N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide

N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide (PubChem CID 134711871) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide
PubChem CID134711871
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide
SMILESCN1C[C@@H]2C[C@H](N(C)C(=O)c3cccc(CN)c3)C[C@@H]2CC1=O
InChIInChI=1S/C18H25N3O2/c1-20-11-15-8-16(7-14(15)9-17(20)22)21(2)18(23)13-5-3-4-12(6-13)10-19/h3-6,14-16H,7-11,19H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyNIIVBQZZKBHVJI-OWCLPIDISA-N
XLogP1.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-3-propan-2-yloxybenzamide
CID 134703177
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 135109487
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 134702333
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-6-amino-N-methylpyridine-3-carboxamide
CID 162626481
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide
CID 162631010
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-1,3-dihydro-2-benzofuran-4-carboxamide
CID 162636497
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 163315410
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-(2-aminoethoxy)-5-chloro-N-methylbenzamide
CID 162627291
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N,3-dimethylpyridine-2-carboxamide
CID 157011004
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N,2-dimethyl-5-sulfamoylbenzamide
CID 135117420
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 135095688
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 134700000

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide?
The IUPAC name of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide (CID 134711871) is N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide.
What is the SMILES notation for N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide?
The canonical SMILES for N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide is CN1C[C@@H]2C[C@H](N(C)C(=O)c3cccc(CN)c3)C[C@@H]2CC1=O.
What is the InChIKey of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide?
The InChIKey is NIIVBQZZKBHVJI-OWCLPIDISA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20-11-15-8-16(7-14(15)9-17(20)22)21(2)18(23)13-5-3-4-12(6-13)10-19/h3-6,14-16H,7-11,19H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide?
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide has a molecular weight of 315.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide is sourced from PubChem (CID 134711871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).