1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea

C26H33N3O5 — CID 146118461

IUPAC1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2[C@@H]3CC(=O)N(Cc4ccc(OC)cc4OC)[C@@H]3C[C@@H]2C)c1
InChIInChI=1S/C26H33N3O5/c1-16-10-23-21(22(16)14-27-26(31)28-18-6-5-7-19(11-18)32-2)13-25(30)29(23)15-17-8-9-20(33-3)12-24(17)34-4/h5-9,11-12,16,21-23H,10,13-15H2,1-4H3,(H2,27,28,31)/t16-,21-,22+,23+/m0/s1
InChIKeyCAQDYLMYPXXCHT-SVCSISOJSA-N
MW467.57 g/mol
LogP3.91
Rot. Bonds8

About 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea

1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 146118461) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID146118461
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2[C@@H]3CC(=O)N(Cc4ccc(OC)cc4OC)[C@@H]3C[C@@H]2C)c1
InChIInChI=1S/C26H33N3O5/c1-16-10-23-21(22(16)14-27-26(31)28-18-6-5-7-19(11-18)32-2)13-25(30)29(23)15-17-8-9-20(33-3)12-24(17)34-4/h5-9,11-12,16,21-23H,10,13-15H2,1-4H3,(H2,27,28,31)/t16-,21-,22+,23+/m0/s1
InChIKeyCAQDYLMYPXXCHT-SVCSISOJSA-N
XLogP3.91
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-phenylacetamide
CID 146118443
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-methoxyacetamide
CID 146118435
2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
CID 146118473
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
CID 146118451
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-(3-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 2207277
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
1-(3-methoxyphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
CID 113235126
N'-(2,4-dimethoxyphenyl)-N-(3-methoxyphenyl)oxamide
CID 44998139

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea (CID 146118461) is 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC[C@H]2[C@@H]3CC(=O)N(Cc4ccc(OC)cc4OC)[C@@H]3C[C@@H]2C)c1.
What is the InChIKey of 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is CAQDYLMYPXXCHT-SVCSISOJSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-16-10-23-21(22(16)14-27-26(31)28-18-6-5-7-19(11-18)32-2)13-25(30)29(23)15-17-8-9-20(33-3)12-24(17)34-4/h5-9,11-12,16,21-23H,10,13-15H2,1-4H3,(H2,27,28,31)/t16-,21-,22+,23+/m0/s1.
What are the key properties of 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea?
1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 467.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 146118461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).