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

C22H24N2O5 — CID 120627206

IUPAC(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1ccc2nc(C3CC3)cc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)c2c1
InChIInChI=1S/C22H24N2O5/c1-28-15-4-5-18-16(8-15)17(9-19(23-18)13-2-3-13)20(25)24-10-14-11-29-7-6-22(14,12-24)21(26)27/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,26,27)/t14-,22+/m0/s1
InChIKeyJXNXRFNOXSVLLV-RCDICMHDSA-N
MW396.44 g/mol
LogP2.68
Rot. Bonds4

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

(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627206) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627206
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1ccc2nc(C3CC3)cc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)c2c1
InChIInChI=1S/C22H24N2O5/c1-28-15-4-5-18-16(8-15)17(9-19(23-18)13-2-3-13)20(25)24-10-14-11-29-7-6-22(14,12-24)21(26)27/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,26,27)/t14-,22+/m0/s1
InChIKeyJXNXRFNOXSVLLV-RCDICMHDSA-N
XLogP2.68
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-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-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627206) is (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-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-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1ccc2nc(C3CC3)cc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)c2c1.
What is the InChIKey of (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JXNXRFNOXSVLLV-RCDICMHDSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-15-4-5-18-16(8-15)17(9-19(23-18)13-2-3-13)20(25)24-10-14-11-29-7-6-22(14,12-24)21(26)27/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,26,27)/t14-,22+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).