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

C22H31N3O2 — CID 110137790

IUPACN-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(CC3CCC3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C22H31N3O2/c1-16(26)23-22-11-12-24(13-18-7-6-8-18)14-20(22)21(25(15-22)17(2)27)19-9-4-3-5-10-19/h3-5,9-10,18,20-21H,6-8,11-15H2,1-2H3,(H,23,26)/t20-,21-,22-/m1/s1
InChIKeyNRHPSOCRVOUCKO-YPAWHYETSA-N
MW369.51 g/mol
LogP2.59
Rot. Bonds4

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

N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110137790) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110137790
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(CC3CCC3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C22H31N3O2/c1-16(26)23-22-11-12-24(13-18-7-6-8-18)14-20(22)21(25(15-22)17(2)27)19-9-4-3-5-10-19/h3-5,9-10,18,20-21H,6-8,11-15H2,1-2H3,(H,23,26)/t20-,21-,22-/m1/s1
InChIKeyNRHPSOCRVOUCKO-YPAWHYETSA-N
XLogP2.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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
2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide
CID 129454176
2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 110076482
N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137802
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
N-[(3S,3aR,7aS)-5-(5-fluoro-1-methylindole-2-carbonyl)-2-methyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137690
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
N-[(1S)-1'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
CID 159368131
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
N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137002
N-[(1S)-1'-(cyclopropylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide
CID 59433199

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 110137790) is N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(CC3CCC3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2.
What is the InChIKey of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is NRHPSOCRVOUCKO-YPAWHYETSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16(26)23-22-11-12-24(13-18-7-6-8-18)14-20(22)21(25(15-22)17(2)27)19-9-4-3-5-10-19/h3-5,9-10,18,20-21H,6-8,11-15H2,1-2H3,(H,23,26)/t20-,21-,22-/m1/s1.
What are the key properties of N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 2.59, 4 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-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).