N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide

C29H35N3O5 — CID 171683755

IUPACN'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide
SMILESCOc1ccc(C(=O)N2CC[C@]3(NC(=O)C(=O)Nc4c(C)cccc4C)CCC[C@H]23)cc1OCC1CC1
InChIInChI=1S/C29H35N3O5/c1-18-6-4-7-19(2)25(18)30-26(33)27(34)31-29-13-5-8-24(29)32(15-14-29)28(35)21-11-12-22(36-3)23(16-21)37-17-20-9-10-20/h4,6-7,11-12,16,20,24H,5,8-10,13-15,17H2,1-3H3,(H,30,33)(H,31,34)/t24-,29+/m0/s1
InChIKeyYXPMKLVFUNTBAS-PWUYWRBVSA-N
MW505.62 g/mol
LogP3.99
Rot. Bonds7

About N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide

N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 171683755) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide
PubChem CID171683755
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC NameN'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide
SMILESCOc1ccc(C(=O)N2CC[C@]3(NC(=O)C(=O)Nc4c(C)cccc4C)CCC[C@H]23)cc1OCC1CC1
InChIInChI=1S/C29H35N3O5/c1-18-6-4-7-19(2)25(18)30-26(33)27(34)31-29-13-5-8-24(29)32(15-14-29)28(35)21-11-12-22(36-3)23(16-21)37-17-20-9-10-20/h4,6-7,11-12,16,20,24H,5,8-10,13-15,17H2,1-3H3,(H,30,33)(H,31,34)/t24-,29+/m0/s1
InChIKeyYXPMKLVFUNTBAS-PWUYWRBVSA-N
XLogP3.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide?
The IUPAC name of N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide (CID 171683755) is N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide is COc1ccc(C(=O)N2CC[C@]3(NC(=O)C(=O)Nc4c(C)cccc4C)CCC[C@H]23)cc1OCC1CC1.
What is the InChIKey of N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide?
The InChIKey is YXPMKLVFUNTBAS-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18-6-4-7-19(2)25(18)30-26(33)27(34)31-29-13-5-8-24(29)32(15-14-29)28(35)21-11-12-22(36-3)23(16-21)37-17-20-9-10-20/h4,6-7,11-12,16,20,24H,5,8-10,13-15,17H2,1-3H3,(H,30,33)(H,31,34)/t24-,29+/m0/s1.
What are the key properties of N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide?
N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 505.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 171683755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).