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

About (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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-8-methyl-2-phenylquinazolin-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 141253629) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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-8-methyl-2-phenylquinazolin-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	141253629
Molecular Formula	C33H37N5O6
Molecular Weight	599.69 g/mol
Exact Mass	599.27
IUPAC Name	(7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILES	COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccccc3)nc2c1C
InChI	InChI=1S/C33H37N5O6/c1-20-26(43-3)15-14-24-27(20)34-28(21-11-7-6-8-12-21)35-30(24)44-23-17-25-29(39)36-33(31(40)41)18-22(33)13-9-4-5-10-16-37(2)32(42)38(25)19-23/h6-9,11-15,22-23,25H,4-5,10,16-19H2,1-3H3,(H,36,39)(H,40,41)/b13-9-
InChIKey	ZVGADVOGNAVRRP-LCYFTJDESA-N
XLogP	4.19
TPSA	134.19 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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-8-methyl-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 141253629) is (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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-8-methyl-2-phenylquinazolin-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-8-methyl-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccccc3)nc2c1C.

What is the InChIKey of (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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 ZVGADVOGNAVRRP-LCYFTJDESA-N. The full InChI is InChI=1S/C33H37N5O6/c1-20-26(43-3)15-14-24-27(20)34-28(21-11-7-6-8-12-21)35-30(24)44-23-17-25-29(39)36-33(31(40)41)18-22(33)13-9-4-5-10-16-37(2)32(42)38(25)19-23/h6-9,11-15,22-23,25H,4-5,10,16-19H2,1-3H3,(H,36,39)(H,40,41)/b13-9-.

What are the key properties of (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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-8-methyl-2-phenylquinazolin-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 599.69 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-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 141253629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).