N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

C23H31N3O3 — CID 110137933

IUPACN-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(=O)C3CCCC3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C23H31N3O3/c1-16(27)24-23-12-13-25(22(29)19-10-6-7-11-19)14-20(23)21(26(15-23)17(2)28)18-8-4-3-5-9-18/h3-5,8-9,19-21H,6-7,10-15H2,1-2H3,(H,24,27)/t20-,21-,23-/m1/s1
InChIKeyORCIZYAMWGFFMR-MQSCRBSSSA-N
MW397.52 g/mol
LogP2.50
Rot. Bonds3

About N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110137933) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110137933
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(=O)C3CCCC3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C23H31N3O3/c1-16(27)24-23-12-13-25(22(29)19-10-6-7-11-19)14-20(23)21(26(15-23)17(2)28)18-8-4-3-5-9-18/h3-5,8-9,19-21H,6-7,10-15H2,1-2H3,(H,24,27)/t20-,21-,23-/m1/s1
InChIKeyORCIZYAMWGFFMR-MQSCRBSSSA-N
XLogP2.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide with MolForge

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Related Compounds

ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 91670674
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
N-[1-(cyclohexanecarbonyl)-4-hydroxy-4-methyl-2-phenylpiperidin-3-yl]acetamide
CID 162790470
N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137891
1-[(2S)-4-(1-methylpiperidine-4-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 124972769
1'-(cyclopentanecarbonyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177159
N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 155987161
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
1-[3-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146087913
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
(4R,5S)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
CID 96544216

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 110137933) is N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(C(=O)C3CCCC3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2.
What is the InChIKey of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is ORCIZYAMWGFFMR-MQSCRBSSSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(27)24-23-12-13-25(22(29)19-10-6-7-11-19)14-20(23)21(26(15-23)17(2)28)18-8-4-3-5-9-18/h3-5,8-9,19-21H,6-7,10-15H2,1-2H3,(H,24,27)/t20-,21-,23-/m1/s1.
What are the key properties of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110137933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).