N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

C23H33N3O3 — CID 110137050

IUPACN-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(C)=O)C[C@@H]1CN(Cc1ccc(OC3CCCC3)cc1)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-11-12-26(18(2)28)15-20(23)14-25(16-23)13-19-7-9-22(10-8-19)29-21-5-3-4-6-21/h7-10,20-21H,3-6,11-16H2,1-2H3,(H,24,27)/t20-,23+/m0/s1
InChIKeyWMHKQXJQZIIQBZ-NZQKXSOJSA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds5

About N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110137050) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110137050
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(C)=O)C[C@@H]1CN(Cc1ccc(OC3CCCC3)cc1)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-11-12-26(18(2)28)15-20(23)14-25(16-23)13-19-7-9-22(10-8-19)29-21-5-3-4-6-21/h7-10,20-21H,3-6,11-16H2,1-2H3,(H,24,27)/t20-,23+/m0/s1
InChIKeyWMHKQXJQZIIQBZ-NZQKXSOJSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 110137050) is N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(C(C)=O)C[C@@H]1CN(Cc1ccc(OC3CCCC3)cc1)C2.
What is the InChIKey of N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is WMHKQXJQZIIQBZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(27)24-23-11-12-26(18(2)28)15-20(23)14-25(16-23)13-19-7-9-22(10-8-19)29-21-5-3-4-6-21/h7-10,20-21H,3-6,11-16H2,1-2H3,(H,24,27)/t20-,23+/m0/s1.
What are the key properties of N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110137050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).