1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone

C31H36N2O5 — CID 129455858

IUPAC1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4OC)C[C@H]23)cc1OC
InChIInChI=1S/C31H36N2O5/c1-35-27-11-7-8-12-29(27)38-21-31(34)32-16-15-26-25(20-32)24(19-33(26)18-22-9-5-4-6-10-22)23-13-14-28(36-2)30(17-23)37-3/h4-14,17,24-26H,15-16,18-21H2,1-3H3/t24-,25-,26-/m1/s1
InChIKeyJSPTXXAEQKCRRH-TWJOJJKGSA-N
MW516.64 g/mol
LogP4.61
Rot. Bonds9

About 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone

1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 129455858) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID129455858
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4OC)C[C@H]23)cc1OC
InChIInChI=1S/C31H36N2O5/c1-35-27-11-7-8-12-29(27)38-21-31(34)32-16-15-26-25(20-32)24(19-33(26)18-22-9-5-4-6-10-22)23-13-14-28(36-2)30(17-23)37-3/h4-14,17,24-26H,15-16,18-21H2,1-3H3/t24-,25-,26-/m1/s1
InChIKeyJSPTXXAEQKCRRH-TWJOJJKGSA-N
XLogP4.61
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-aminoethanone
CID 110091740
1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984729
1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(4-ethylphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110088994
1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129455682
2-(2-methoxyphenoxy)-1-[(2R)-2-phenylmorpholin-4-yl]ethanone
CID 31414964
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984734
methyl 1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 108731344
1-[2-(2-phenylmethoxyphenoxy)acetyl]piperidine-4-carboxamide
CID 119125469
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 119105498
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid
CID 167796195

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone (CID 129455858) is 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4OC)C[C@H]23)cc1OC.
What is the InChIKey of 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is JSPTXXAEQKCRRH-TWJOJJKGSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-35-27-11-7-8-12-29(27)38-21-31(34)32-16-15-26-25(20-32)24(19-33(26)18-22-9-5-4-6-10-22)23-13-14-28(36-2)30(17-23)37-3/h4-14,17,24-26H,15-16,18-21H2,1-3H3/t24-,25-,26-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 516.64 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 129455858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).