(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

C33H35N3O6 — CID 143084910

IUPAC(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
SMILESCOc1ccc2c(OC3C/C4=C(/O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCNC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=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/h4-7,9-13,17-18,21,23,25,36,38H,2-3,8,14-16,19H2,1H3,(H,34,37)(H,39,40)/b11-7-,31-26-/t21-,23?,25-,33-/m1/s1
InChIKeyJPBFSWYFEKOSST-KJRIJVEOSA-N
MW569.66 g/mol
LogP5.13
Rot. Bonds5

About (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

(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 (PubChem CID 143084910) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143084910
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Name(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
SMILESCOc1ccc2c(OC3C/C4=C(/O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCNC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=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/h4-7,9-13,17-18,21,23,25,36,38H,2-3,8,14-16,19H2,1H3,(H,34,37)(H,39,40)/b11-7-,31-26-/t21-,23?,25-,33-/m1/s1
InChIKeyJPBFSWYFEKOSST-KJRIJVEOSA-N
XLogP5.13
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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)-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
CID 90983056
CID 90983056
(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
(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
(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
CID 158841860
CID 158841860
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
(1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid
CID 90990765
(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
(1S,4R,6S,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-carboxamide
CID 123201513

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(OC3C/C4=C(/O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCNC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (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?
The InChIKey is JPBFSWYFEKOSST-KJRIJVEOSA-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/h4-7,9-13,17-18,21,23,25,36,38H,2-3,8,14-16,19H2,1H3,(H,34,37)(H,39,40)/b11-7-,31-26-/t21-,23?,25-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 569.66 g/mol, XLogP of 5.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143084910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).