(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C22H26N2O4 — CID 120628997

IUPAC(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cccc(-n2c(C)cc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)c2C)c1
InChIInChI=1S/C22H26N2O4/c1-14-5-4-6-18(9-14)24-15(2)10-19(16(24)3)20(25)23-11-17-12-28-8-7-22(17,13-23)21(26)27/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,26,27)/t17-,22+/m0/s1
InChIKeyUEEUUOQJHBITPN-HTAPYJJXSA-N
MW382.46 g/mol
LogP2.97
Rot. Bonds3

About (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628997) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628997
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cccc(-n2c(C)cc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)c2C)c1
InChIInChI=1S/C22H26N2O4/c1-14-5-4-6-18(9-14)24-15(2)10-19(16(24)3)20(25)23-11-17-12-28-8-7-22(17,13-23)21(26)27/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,26,27)/t17-,22+/m0/s1
InChIKeyUEEUUOQJHBITPN-HTAPYJJXSA-N
XLogP2.97
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628997) is (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1cccc(-n2c(C)cc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)c2C)c1.
What is the InChIKey of (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is UEEUUOQJHBITPN-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-5-4-6-18(9-14)24-15(2)10-19(16(24)3)20(25)23-11-17-12-28-8-7-22(17,13-23)21(26)27/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,26,27)/t17-,22+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).