(3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C28H31BrCl2N4O4 — CID 69091659

About (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 69091659) has the molecular formula C28H31BrCl2N4O4 and a molecular weight of 638.39 g/mol. Its IUPAC name is (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
• PubChem CID: 69091659
• Molecular Formula: C28H31BrCl2N4O4
• Molecular Weight: 638.39 g/mol
• Exact Mass: 636.09
• IUPAC Name: (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
• SMILES: COc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1OCC1C[C@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2C1
• InChI: InChI=1S/C28H31BrCl2N4O4/c1-28(2,3)25-16-8-14(7-15(16)11-35(25)27(36)37)12-39-22-10-20-17(9-21(22)38-4)26(33-13-32-20)34-19-6-5-18(29)23(30)24(19)31/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,36,37)(H,32,33,34)/t14?,15-,16-,25?/m0/s1
• InChIKey: YUWBBFVSQLPPCI-AIDJLPERSA-N
• XLogP: 7.88
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.39
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

The IUPAC name of (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 69091659) is (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

What is the SMILES notation for (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

The canonical SMILES for (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is COc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1OCC1C[C@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2C1.

What is the InChIKey of (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

The InChIKey is YUWBBFVSQLPPCI-AIDJLPERSA-N. The full InChI is InChI=1S/C28H31BrCl2N4O4/c1-28(2,3)25-16-8-14(7-15(16)11-35(25)27(36)37)12-39-22-10-20-17(9-21(22)38-4)26(33-13-32-20)34-19-6-5-18(29)23(30)24(19)31/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,36,37)(H,32,33,34)/t14?,15-,16-,25?/m0/s1.

What are the key properties of (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?

(3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 638.39 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69091659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).