(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

C21H20N4O3 — CID 146119749

IUPAC(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
SMILESN#Cc1ccc(NC(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)cc1
InChIInChI=1S/C21H20N4O3/c22-10-14-6-8-16(9-7-14)23-21(28)24-12-17-18(13-24)25(20(27)19(17)26)11-15-4-2-1-3-5-15/h1-9,17-19,26H,11-13H2,(H,23,28)/t17-,18+,19-/m0/s1
InChIKeyNUVDGKQIVSTDSX-OTWHNJEPSA-N
MW376.42 g/mol
LogP1.79
Rot. Bonds3

About (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

(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 (PubChem CID 146119749) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146119749
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(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
SMILESN#Cc1ccc(NC(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)cc1
InChIInChI=1S/C21H20N4O3/c22-10-14-6-8-16(9-7-14)23-21(28)24-12-17-18(13-24)25(20(27)19(17)26)11-15-4-2-1-3-5-15/h1-9,17-19,26H,11-13H2,(H,23,28)/t17-,18+,19-/m0/s1
InChIKeyNUVDGKQIVSTDSX-OTWHNJEPSA-N
XLogP1.79
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
1-benzyl-N-(4-cyanophenyl)-2-oxo-1,6-diazaspiro[3.3]heptane-6-carboxamide
CID 136557306
1-N-benzyl-4-N-(4-cyanophenyl)piperazine-1,4-dicarboxamide
CID 23820519
(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
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119713
[(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
N-(4-cyanophenyl)-4-formylpiperazine-1-carboxamide
CID 23875995
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1ccc(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-N-(4-cyanophenyl)-3-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is NUVDGKQIVSTDSX-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-10-14-6-8-16(9-7-14)23-21(28)24-12-17-18(13-24)25(20(27)19(17)26)11-15-4-2-1-3-5-15/h1-9,17-19,26H,11-13H2,(H,23,28)/t17-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.42 g/mol, XLogP of 1.79, 3 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-N-(4-cyanophenyl)-3-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146119749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).