(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

C24H28N2O3 — CID 52936968

IUPAC(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESC[C@H](OCc1ccccc1)C(=O)N1C(=O)C[C@H]2CN(Cc3ccccc3)CC[C@@H]21
InChIInChI=1S/C24H28N2O3/c1-18(29-17-20-10-6-3-7-11-20)24(28)26-22-12-13-25(16-21(22)14-23(26)27)15-19-8-4-2-5-9-19/h2-11,18,21-22H,12-17H2,1H3/t18-,21-,22-/m0/s1
InChIKeyLSFSBDHYQKBDSG-NYVOZVTQSA-N
MW392.50 g/mol
LogP3.24
Rot. Bonds6

About (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (PubChem CID 52936968) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
PubChem CID52936968
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESC[C@H](OCc1ccccc1)C(=O)N1C(=O)C[C@H]2CN(Cc3ccccc3)CC[C@@H]21
InChIInChI=1S/C24H28N2O3/c1-18(29-17-20-10-6-3-7-11-20)24(28)26-22-12-13-25(16-21(22)14-23(26)27)15-19-8-4-2-5-9-19/h2-11,18,21-22H,12-17H2,1H3/t18-,21-,22-/m0/s1
InChIKeyLSFSBDHYQKBDSG-NYVOZVTQSA-N
XLogP3.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one with MolForge

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Related Compounds

(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenylmethoxypropanamide
CID 46429379
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
1-(5,6-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-phenylmethoxypropan-1-one
CID 123170585
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-phenylmethoxypropanamide
CID 39301136
ethyl 1-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (CID 52936968) is (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is C[C@H](OCc1ccccc1)C(=O)N1C(=O)C[C@H]2CN(Cc3ccccc3)CC[C@@H]21.
What is the InChIKey of (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The InChIKey is LSFSBDHYQKBDSG-NYVOZVTQSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-18(29-17-20-10-6-3-7-11-20)24(28)26-22-12-13-25(16-21(22)14-23(26)27)15-19-8-4-2-5-9-19/h2-11,18,21-22H,12-17H2,1H3/t18-,21-,22-/m0/s1.
What are the key properties of (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one has a molecular weight of 392.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 52936968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).