N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide

C23H31N3O4 — CID 172661030

IUPACN-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide
SMILESCc1ccc(C(=O)N(C)[C@H]2C[C@H]3CC(=O)NC[C@H]3C2)cc1NC(=O)C1CCOCC1
InChIInChI=1S/C23H31N3O4/c1-14-3-4-16(11-20(14)25-22(28)15-5-7-30-8-6-15)23(29)26(2)19-9-17-12-21(27)24-13-18(17)10-19/h3-4,11,15,17-19H,5-10,12-13H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1
InChIKeyKERTYCGDDMNNMH-OTWHNJEPSA-N
MW413.52 g/mol
LogP2.35
Rot. Bonds4

About N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide

N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide (PubChem CID 172661030) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide
PubChem CID172661030
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide
SMILESCc1ccc(C(=O)N(C)[C@H]2C[C@H]3CC(=O)NC[C@H]3C2)cc1NC(=O)C1CCOCC1
InChIInChI=1S/C23H31N3O4/c1-14-3-4-16(11-20(14)25-22(28)15-5-7-30-8-6-15)23(29)26(2)19-9-17-12-21(27)24-13-18(17)10-19/h3-4,11,15,17-19H,5-10,12-13H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1
InChIKeyKERTYCGDDMNNMH-OTWHNJEPSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-4-fluoro-3-hydroxy-N-methylbenzamide
CID 135099417
N-[2-methyl-5-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982103
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 135115784
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 135100337
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 135109820
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-5-chloro-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 135112274
N-(5-carbamoyl-2-methylphenyl)piperidine-4-carboxamide
CID 110471858
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 135101331
N-[2-methyl-5-(methylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982712
3-(cyclopropanecarbonylamino)-N,4-dimethyl-N-pyridin-3-ylbenzamide
CID 59607052
N-(2-methyl-5-methylsulfonylphenyl)-6-oxopiperidine-3-carboxamide
CID 76873147
N-[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 165418548

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide?
The IUPAC name of N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide (CID 172661030) is N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide?
The canonical SMILES for N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide is Cc1ccc(C(=O)N(C)[C@H]2C[C@H]3CC(=O)NC[C@H]3C2)cc1NC(=O)C1CCOCC1.
What is the InChIKey of N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide?
The InChIKey is KERTYCGDDMNNMH-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-14-3-4-16(11-20(14)25-22(28)15-5-7-30-8-6-15)23(29)26(2)19-9-17-12-21(27)24-13-18(17)10-19/h3-4,11,15,17-19H,5-10,12-13H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1.
What are the key properties of N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide?
N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 172661030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).