(1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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

C35H40N4O6 — CID 70317024

IUPAC(1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCN(N(C)C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H40N4O6/c1-38(2)39-16-10-5-4-9-13-23-21-35(23,34(42)43)37-32(40)27-17-25(18-28(27)33(39)41)45-31-20-29(22-11-7-6-8-12-22)36-30-19-24(44-3)14-15-26(30)31/h6-9,11-15,19-20,23,25,27-28H,4-5,10,16-18,21H2,1-3H3,(H,37,40)(H,42,43)/b13-9-/t23-,25-,27-,28-,35-/m1/s1
InChIKeyHRBBMILADVCODS-KEESKCSESA-N
MW612.73 g/mol
LogP4.69
Rot. Bonds6

About (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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,17R)-13-(dimethylamino)-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 70317024) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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,17R)-13-(dimethylamino)-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 CID70317024
Molecular FormulaC35H40N4O6
Molecular Weight612.73 g/mol
Exact Mass612.29
IUPAC Name(1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCN(N(C)C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H40N4O6/c1-38(2)39-16-10-5-4-9-13-23-21-35(23,34(42)43)37-32(40)27-17-25(18-28(27)33(39)41)45-31-20-29(22-11-7-6-8-12-22)36-30-19-24(44-3)14-15-26(30)31/h6-9,11-15,19-20,23,25,27-28H,4-5,10,16-18,21H2,1-3H3,(H,37,40)(H,42,43)/b13-9-/t23-,25-,27-,28-,35-/m1/s1
InChIKeyHRBBMILADVCODS-KEESKCSESA-N
XLogP4.69
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 11296925
(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91265195
CID 90983056
CID 90983056
(1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 46240745
(1Z,4R,6S,7Z,15R)-2-hydroxy-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-oxo-3,13-diazatricyclo[13.3.0.04,6]octadeca-1,7-diene-4-carboxylic acid
CID 143084910
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399
(1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123670029
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388409
CID 158841860
CID 158841860
(1R,4R,6R,7Z,15R,17R)-17-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59312858
ethyl (1S,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-piperidin-1-yl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90898310

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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,17R)-13-(dimethylamino)-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 70317024) is (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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,17R)-13-(dimethylamino)-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,17R)-13-(dimethylamino)-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)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCN(N(C)C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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 HRBBMILADVCODS-KEESKCSESA-N. The full InChI is InChI=1S/C35H40N4O6/c1-38(2)39-16-10-5-4-9-13-23-21-35(23,34(42)43)37-32(40)27-17-25(18-28(27)33(39)41)45-31-20-29(22-11-7-6-8-12-22)36-30-19-24(44-3)14-15-26(30)31/h6-9,11-15,19-20,23,25,27-28H,4-5,10,16-18,21H2,1-3H3,(H,37,40)(H,42,43)/b13-9-/t23-,25-,27-,28-,35-/m1/s1.
What are the key properties of (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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,17R)-13-(dimethylamino)-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 612.73 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-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 70317024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).