(1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

About (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 11273086) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name	(1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
PubChem CID	11273086
Molecular Formula	C33H35N3O6
Molecular Weight	569.66 g/mol
Exact Mass	569.25
IUPAC Name	(1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILES	COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChI	InChI=1S/C33H35N3O6/c1-41-22-12-13-24-28(17-22)35-27(20-9-5-4-6-10-20)18-29(24)42-23-15-25-26(16-23)31(38)36-33(32(39)40)19-21(33)11-7-2-3-8-14-34-30(25)37/h4-7,9-13,17-18,21,23,25-26H,2-3,8,14-16,19H2,1H3,(H,34,37)(H,36,38)(H,39,40)/b11-7-/t21-,23+,25-,26-,33-/m1/s1
InChIKey	GWSDCGMTKTVRIN-AKEIXWNDSA-N
XLogP	4.50
TPSA	126.85 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 11273086) is (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is GWSDCGMTKTVRIN-AKEIXWNDSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-41-22-12-13-24-28(17-22)35-27(20-9-5-4-6-10-20)18-29(24)42-23-15-25-26(16-23)31(38)36-33(32(39)40)19-21(33)11-7-2-3-8-14-34-30(25)37/h4-7,9-13,17-18,21,23,25-26H,2-3,8,14-16,19H2,1H3,(H,34,37)(H,36,38)(H,39,40)/b11-7-/t21-,23+,25-,26-,33-/m1/s1.

What are the key properties of (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

(1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17S)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11273086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).