(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C23H26N2O2 — CID 138382847

IUPAC(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1ccc(Cc2ccccc2C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C23H26N2O2/c1-16-7-9-17(10-8-16)13-18-5-3-4-6-20(18)23(27)25-14-19-11-12-24(2)22(26)21(19)15-25/h3-10,19,21H,11-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyGKYUYZKKSIIXEY-CTNGQTDRSA-N
MW362.47 g/mol
LogP3.14
Rot. Bonds3

About (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138382847) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138382847
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1ccc(Cc2ccccc2C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C23H26N2O2/c1-16-7-9-17(10-8-16)13-18-5-3-4-6-20(18)23(27)25-14-19-11-12-24(2)22(26)21(19)15-25/h3-10,19,21H,11-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyGKYUYZKKSIIXEY-CTNGQTDRSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138382847) is (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1ccc(Cc2ccccc2C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1.
What is the InChIKey of (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is GKYUYZKKSIIXEY-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16-7-9-17(10-8-16)13-18-5-3-4-6-20(18)23(27)25-14-19-11-12-24(2)22(26)21(19)15-25/h3-10,19,21H,11-15H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 362.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138382847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).