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

C26H32N4O4 — CID 110152600

IUPAC2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc(NC(C)=O)cc4)C[C@H]23)cc1
InChIInChI=1S/C26H32N4O4/c1-17(31)27-20-6-8-21(9-7-20)28-26(33)16-29-13-12-25-24(14-29)23(15-30(25)18(2)32)19-4-10-22(34-3)11-5-19/h4-11,23-25H,12-16H2,1-3H3,(H,27,31)(H,28,33)/t23-,24-,25-/m1/s1
InChIKeyBNYGXOIOSNVJBL-UBFVSLLYSA-N
MW464.57 g/mol
LogP2.93
Rot. Bonds6

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

2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide (PubChem CID 110152600) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide
PubChem CID110152600
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc(NC(C)=O)cc4)C[C@H]23)cc1
InChIInChI=1S/C26H32N4O4/c1-17(31)27-20-6-8-21(9-7-20)28-26(33)16-29-13-12-25-24(14-29)23(15-30(25)18(2)32)19-4-10-22(34-3)11-5-19/h4-11,23-25H,12-16H2,1-3H3,(H,27,31)(H,28,33)/t23-,24-,25-/m1/s1
InChIKeyBNYGXOIOSNVJBL-UBFVSLLYSA-N
XLogP2.93
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550018
N-(4-acetamido-2-chlorophenyl)-2-[4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 110122381
2-(4-hydroxypiperidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 51171901
2-[(3R)-3-aminopiperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 102977410
1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 47284409
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92596675
3-[(3R,3aR,7aS)-1-(cyclobutanecarbonyl)-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propanamide
CID 95795747
2-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 124960017
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide?
The IUPAC name of 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide (CID 110152600) is 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide.
What is the SMILES notation for 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide?
The canonical SMILES for 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide is COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc(NC(C)=O)cc4)C[C@H]23)cc1.
What is the InChIKey of 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide?
The InChIKey is BNYGXOIOSNVJBL-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(31)27-20-6-8-21(9-7-20)28-26(33)16-29-13-12-25-24(14-29)23(15-30(25)18(2)32)19-4-10-22(34-3)11-5-19/h4-11,23-25H,12-16H2,1-3H3,(H,27,31)(H,28,33)/t23-,24-,25-/m1/s1.
What are the key properties of 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide?
2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide has a molecular weight of 464.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide is sourced from PubChem (CID 110152600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).