(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H43BrN4O9 — CID 11973462

IUPAC(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCC[C@H](NC(=O)OC5CCCC5)CC(=O)N4C3)cc(=O)n(C)c2c1Br
InChIInChI=1S/C35H43BrN4O9/c1-39-28(41)17-27(24-13-14-26(47-2)30(36)31(24)39)48-23-16-25-32(43)38-35(33(44)45)18-20(35)9-5-3-4-6-10-21(15-29(42)40(25)19-23)37-34(46)49-22-11-7-8-12-22/h5,9,13-14,17,20-23,25H,3-4,6-8,10-12,15-16,18-19H2,1-2H3,(H,37,46)(H,38,43)(H,44,45)/b9-5-/t20-,21-,23+,25-,35+/m0/s1
InChIKeyCGKRZNRQPPHKCK-MPQFTBBNSA-N
MW743.65 g/mol
LogP4.18
Rot. Bonds6

About (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11973462) has the molecular formula C35H43BrN4O9 and a molecular weight of 743.65 g/mol. Its IUPAC name is (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11973462
Molecular FormulaC35H43BrN4O9
Molecular Weight743.65 g/mol
Exact Mass742.22
IUPAC Name(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCC[C@H](NC(=O)OC5CCCC5)CC(=O)N4C3)cc(=O)n(C)c2c1Br
InChIInChI=1S/C35H43BrN4O9/c1-39-28(41)17-27(24-13-14-26(47-2)30(36)31(24)39)48-23-16-25-32(43)38-35(33(44)45)18-20(35)9-5-3-4-6-10-21(15-29(42)40(25)19-23)37-34(46)49-22-11-7-8-12-22/h5,9,13-14,17,20-23,25H,3-4,6-8,10-12,15-16,18-19H2,1-2H3,(H,37,46)(H,38,43)(H,44,45)/b9-5-/t20-,21-,23+,25-,35+/m0/s1
InChIKeyCGKRZNRQPPHKCK-MPQFTBBNSA-N
XLogP4.18
TPSA165.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.65
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11422614
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973417
(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973547
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11262266
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973655
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methyl-2-prop-2-enoxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11170002
(6S,7Z,14S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70332280
(1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973540
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11433917
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-ethylsulfonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11308662
(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973512
methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70863895

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11973462) is (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCC[C@H](NC(=O)OC5CCCC5)CC(=O)N4C3)cc(=O)n(C)c2c1Br.
What is the InChIKey of (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is CGKRZNRQPPHKCK-MPQFTBBNSA-N. The full InChI is InChI=1S/C35H43BrN4O9/c1-39-28(41)17-27(24-13-14-26(47-2)30(36)31(24)39)48-23-16-25-32(43)38-35(33(44)45)18-20(35)9-5-3-4-6-10-21(15-29(42)40(25)19-23)37-34(46)49-22-11-7-8-12-22/h5,9,13-14,17,20-23,25H,3-4,6-8,10-12,15-16,18-19H2,1-2H3,(H,37,46)(H,38,43)(H,44,45)/b9-5-/t20-,21-,23+,25-,35+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 743.65 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11973462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).