(7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C34H39N5O7 — CID 141253588

About (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 141253588) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 141253588
• Molecular Formula: C34H39N5O7
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.28
• IUPAC Name: (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc(-c2nc(OC3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCN(C)C(=O)N4C3)c3ccc(OC)c(C)c3n2)cc1
• InChI: InChI=1S/C34H39N5O7/c1-20-27(45-4)15-14-25-28(20)35-29(21-10-12-23(44-3)13-11-21)36-31(25)46-24-17-26-30(40)37-34(32(41)42)18-22(34)9-7-5-6-8-16-38(2)33(43)39(26)19-24/h7,9-15,22,24,26H,5-6,8,16-19H2,1-4H3,(H,37,40)(H,41,42)/b9-7-
• InChIKey: WUDNMJGWQMUXRB-CLFYSBASSA-N
• XLogP: 4.20
• TPSA: 143.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 141253588) is (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc(-c2nc(OC3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCN(C)C(=O)N4C3)c3ccc(OC)c(C)c3n2)cc1.

What is the InChIKey of (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is WUDNMJGWQMUXRB-CLFYSBASSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-20-27(45-4)15-14-25-28(20)35-29(21-10-12-23(44-3)13-11-21)36-31(25)46-24-17-26-30(40)37-34(32(41)42)18-22(34)9-7-5-6-8-16-38(2)33(43)39(26)19-24/h7,9-15,22,24,26H,5-6,8,16-19H2,1-4H3,(H,37,40)(H,41,42)/b9-7-.

What are the key properties of (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

(7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 629.71 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 141253588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).