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

C24H30N2O3 — CID 110142304

IUPAC1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)Cc4ccccc4OC)C[C@H]23)cc1
InChIInChI=1S/C24H30N2O3/c1-25-15-20(17-8-10-19(28-2)11-9-17)21-16-26(13-12-22(21)25)24(27)14-18-6-4-5-7-23(18)29-3/h4-11,20-22H,12-16H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeySQFSONBQVGMIPN-YPAWHYETSA-N
MW394.52 g/mol
LogP3.19
Rot. Bonds5

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

1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 110142304) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID110142304
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)Cc4ccccc4OC)C[C@H]23)cc1
InChIInChI=1S/C24H30N2O3/c1-25-15-20(17-8-10-19(28-2)11-9-17)21-16-26(13-12-22(21)25)24(27)14-18-6-4-5-7-23(18)29-3/h4-11,20-22H,12-16H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeySQFSONBQVGMIPN-YPAWHYETSA-N
XLogP3.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110141868
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
CID 129453310
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 110142158
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
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
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596520
N-cyclopropyl-2-(2-methoxyphenyl)-N-[(3S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]acetamide
CID 97237972
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
4-[2-(2-methoxyphenyl)acetyl]-N,1-dimethylpiperazine-2-carboxamide
CID 110086218

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone (CID 110142304) is 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone is COc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)Cc4ccccc4OC)C[C@H]23)cc1.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is SQFSONBQVGMIPN-YPAWHYETSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-25-15-20(17-8-10-19(28-2)11-9-17)21-16-26(13-12-22(21)25)24(27)14-18-6-4-5-7-23(18)29-3/h4-11,20-22H,12-16H2,1-3H3/t20-,21-,22-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone?
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 110142304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).