(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

C21H23N3O4 — CID 146119732

IUPAC(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-16-9-7-15(8-10-16)22-21(27)23-12-17-18(13-23)24(20(26)19(17)25)11-14-5-3-2-4-6-14/h2-10,17-19,25H,11-13H2,1H3,(H,22,27)/t17-,18+,19-/m0/s1
InChIKeyITPMCGSRWVWGNW-OTWHNJEPSA-N
MW381.43 g/mol
LogP1.93
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (PubChem CID 146119732) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
PubChem CID146119732
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-16-9-7-15(8-10-16)22-21(27)23-12-17-18(13-23)24(20(26)19(17)25)11-14-5-3-2-4-6-14/h2-10,17-19,25H,11-13H2,1H3,(H,22,27)/t17-,18+,19-/m0/s1
InChIKeyITPMCGSRWVWGNW-OTWHNJEPSA-N
XLogP1.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aS)-1-benzyl-N-(4-cyanophenyl)-3-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119749
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119745
[(3S,3aS,6aS)-1-benzyl-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-3-yl] N-(4-methoxyphenyl)carbamate
CID 146120008
(3S,3aS,6aS)-1-benzyl-3-methoxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119803
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618602
2-[(4-methoxyphenyl)methyl]-3-oxo-N-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 91909934
(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
CID 129353014
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate
CID 10648767
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
4-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 30940293
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (CID 146119732) is (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is COc1ccc(NC(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)cc1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is ITPMCGSRWVWGNW-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-16-9-7-15(8-10-16)22-21(27)23-12-17-18(13-23)24(20(26)19(17)25)11-14-5-3-2-4-6-14/h2-10,17-19,25H,11-13H2,1H3,(H,22,27)/t17-,18+,19-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146119732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).