(3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one

C27H26N2O — CID 11731983

IUPAC(3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one
SMILESCC1=N[C@@]2(c3ccccc3)[C@@H](c3ccccc3)C(=O)N(Cc3ccccc3)[C@@]2(C)C1
InChIInChI=1S/C27H26N2O/c1-20-18-26(2)27(28-20,23-16-10-5-11-17-23)24(22-14-8-4-9-15-22)25(30)29(26)19-21-12-6-3-7-13-21/h3-17,24H,18-19H2,1-2H3/t24-,26-,27-/m0/s1
InChIKeyKBPQKFDEOXPCHY-URORMMCBSA-N
MW394.52 g/mol
LogP5.33
Rot. Bonds4

About (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 11731983) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID11731983
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name(3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one
SMILESCC1=N[C@@]2(c3ccccc3)[C@@H](c3ccccc3)C(=O)N(Cc3ccccc3)[C@@]2(C)C1
InChIInChI=1S/C27H26N2O/c1-20-18-26(2)27(28-20,23-16-10-5-11-17-23)24(22-14-8-4-9-15-22)25(30)29(26)19-21-12-6-3-7-13-21/h3-17,24H,18-19H2,1-2H3/t24-,26-,27-/m0/s1
InChIKeyKBPQKFDEOXPCHY-URORMMCBSA-N
XLogP5.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10054089
3-[(1-Benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10072908
N-[(3R)-1-benzylpyrrolidin-3-yl]-6,6-bis(4-fluorophenyl)-N-methylhexanamide
CID 57597583
2,2-bis(4-fluorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 67673351
N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide
CID 76614153
(3R,4R)-3-benzyl-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidin-2-one
CID 16724786
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CID 101061737
(3R,3aR,7aS)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
CID 101094960
(3R,4R)-1,3-dibenzyl-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidin-2-one
CID 102257104
(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
CID 134983299
(1R,10bR)-3'-methyl-5'-phenylspiro[2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,2'-pyrrole]-3-one
CID 135030037

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one (CID 11731983) is (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one is CC1=N[C@@]2(c3ccccc3)[C@@H](c3ccccc3)C(=O)N(Cc3ccccc3)[C@@]2(C)C1.
What is the InChIKey of (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is KBPQKFDEOXPCHY-URORMMCBSA-N. The full InChI is InChI=1S/C27H26N2O/c1-20-18-26(2)27(28-20,23-16-10-5-11-17-23)24(22-14-8-4-9-15-22)25(30)29(26)19-21-12-6-3-7-13-21/h3-17,24H,18-19H2,1-2H3/t24-,26-,27-/m0/s1.
What are the key properties of (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 394.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-benzyl-2,3a-dimethyl-6,6a-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 11731983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).