2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid

C39H39N5O3S — CID 144932053

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144932053) has the molecular formula C39H39N5O3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid
• PubChem CID: 144932053
• Molecular Formula: C39H39N5O3S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.28
• IUPAC Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid
• SMILES: CSN1Cc2ccc(NC(=O)C3CCN(c4ncnc5ccccc45)CC3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C39H39N5O3S/c1-23-9-11-26(12-10-23)35-25(3)36-32-19-29(14-13-28(32)21-44(48-4)37(36)24(2)31(35)20-34(45)46)42-39(47)27-15-17-43(18-16-27)38-30-7-5-6-8-33(30)40-22-41-38/h5-14,19,22,27H,15-18,20-21H2,1-4H3,(H,42,47)(H,45,46)
• InChIKey: KIKUJFKISQMOBI-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid?

The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid (CID 144932053) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid.

What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid?

The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2ccc(NC(=O)C3CCN(c4ncnc5ccccc45)CC3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid?

The InChIKey is KIKUJFKISQMOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O3S/c1-23-9-11-26(12-10-23)35-25(3)36-32-19-29(14-13-28(32)21-44(48-4)37(36)24(2)31(35)20-34(45)46)42-39(47)27-15-17-43(18-16-27)38-30-7-5-6-8-33(30)40-22-41-38/h5-14,19,22,27H,15-18,20-21H2,1-4H3,(H,42,47)(H,45,46).

What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid?

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 657.84 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144932053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).