4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid

C30H30ClN3O4S — CID 174211493

About 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid

4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid (PubChem CID 174211493) has the molecular formula C30H30ClN3O4S and a molecular weight of 564.11 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174211493
• Molecular Formula: C30H30ClN3O4S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.16
• IUPAC Name: 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(-c4c(Cl)cccc4C=O)cs3)c2cc1C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C30H30ClN3O4S/c1-16(27-11-21(15-39-27)28-20(14-35)5-4-6-24(28)31)32-29-23-12-22(18-7-9-19(10-8-18)30(36)37)26(38-3)13-25(23)33-17(2)34-29/h4-6,11-16,18-19H,7-10H2,1-3H3,(H,36,37)(H,32,33,34)/t16-,18?,19?/m1/s1
• InChIKey: JDZZPBVXUILHHG-IPJUCJBFSA-N
• XLogP: 7.67
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid (CID 174211493) is 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(-c4c(Cl)cccc4C=O)cs3)c2cc1C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid?

The InChIKey is JDZZPBVXUILHHG-IPJUCJBFSA-N. The full InChI is InChI=1S/C30H30ClN3O4S/c1-16(27-11-21(15-39-27)28-20(14-35)5-4-6-24(28)31)32-29-23-12-22(18-7-9-19(10-8-18)30(36)37)26(38-3)13-25(23)33-17(2)34-29/h4-6,11-16,18-19H,7-10H2,1-3H3,(H,36,37)(H,32,33,34)/t16-,18?,19?/m1/s1.

What are the key properties of 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid?

4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid has a molecular weight of 564.11 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174211493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).