(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide

C20H25N3O3 — CID 91408342

IUPAC(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C1C(=O)N[C@@H]2CCC[C@@H]2C1=O
InChIInChI=1S/C20H25N3O3/c24-18-15-5-4-6-16(15)22-20(26)17(18)19(25)21-13-7-9-14(10-8-13)23-11-2-1-3-12-23/h7-10,15-17H,1-6,11-12H2,(H,21,25)(H,22,26)/t15-,16+,17?/m0/s1
InChIKeyGZTYSFZWGLMTCJ-RTKIROINSA-N
MW355.44 g/mol
LogP2.10
Rot. Bonds3

About (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide

(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 91408342) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID91408342
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C1C(=O)N[C@@H]2CCC[C@@H]2C1=O
InChIInChI=1S/C20H25N3O3/c24-18-15-5-4-6-16(15)22-20(26)17(18)19(25)21-13-7-9-14(10-8-13)23-11-2-1-3-12-23/h7-10,15-17H,1-6,11-12H2,(H,21,25)(H,22,26)/t15-,16+,17?/m0/s1
InChIKeyGZTYSFZWGLMTCJ-RTKIROINSA-N
XLogP2.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 103813730
N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
CID 64562834
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120
(2R)-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 93029701
2-oxo-N-(4-pyrrolidin-1-ylphenyl)-6-(trifluoromethyl)piperidine-3-carboxamide
CID 43073026
(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
CID 58024499
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
N-[4-(azepan-1-yl)phenyl]oxolane-2-carboxamide
CID 51197534
1-N-cyclopentyl-4-N-(4-piperidin-1-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145891
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide (CID 91408342) is (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide is O=C(Nc1ccc(N2CCCCC2)cc1)C1C(=O)N[C@@H]2CCC[C@@H]2C1=O.
What is the InChIKey of (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is GZTYSFZWGLMTCJ-RTKIROINSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-18-15-5-4-6-16(15)22-20(26)17(18)19(25)21-13-7-9-14(10-8-13)23-11-2-1-3-12-23/h7-10,15-17H,1-6,11-12H2,(H,21,25)(H,22,26)/t15-,16+,17?/m0/s1.
What are the key properties of (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 91408342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).