(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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

C36H44N6O8S — CID 11468218

IUPAC(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1
InChIInChI=1S/C36H44N6O8S/c1-35(2,3)50-34(47)40-24-11-9-7-5-6-8-10-20-17-36(20,32(45)46)41-30(43)28-15-22(18-42(28)31(24)44)49-29-16-26(27-19-51-33(37)39-27)38-25-14-21(48-4)12-13-23(25)29/h8,10,12-14,16,19-20,22,24,28H,5-7,9,11,15,17-18H2,1-4H3,(H2,37,39)(H,40,47)(H,41,43)(H,45,46)/b10-8-/t20-,22-,24+,28+,36-/m1/s1
InChIKeyHHLVBVPUGUWUNP-VLKCJWKCSA-N
MW720.85 g/mol
LogP4.67
Rot. Bonds6

About (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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

(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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 (PubChem CID 11468218) has the molecular formula C36H44N6O8S and a molecular weight of 720.85 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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
PubChem CID11468218
Molecular FormulaC36H44N6O8S
Molecular Weight720.85 g/mol
Exact Mass720.29
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1
InChIInChI=1S/C36H44N6O8S/c1-35(2,3)50-34(47)40-24-11-9-7-5-6-8-10-20-17-36(20,32(45)46)41-30(43)28-15-22(18-42(28)31(24)44)49-29-16-26(27-19-51-33(37)39-27)38-25-14-21(48-4)12-13-23(25)29/h8,10,12-14,16,19-20,22,24,28H,5-7,9,11,15,17-18H2,1-4H3,(H2,37,39)(H,40,47)(H,41,43)(H,45,46)/b10-8-/t20-,22-,24+,28+,36-/m1/s1
InChIKeyHHLVBVPUGUWUNP-VLKCJWKCSA-N
XLogP4.67
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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 11468218) is (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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 is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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?
The InChIKey is HHLVBVPUGUWUNP-VLKCJWKCSA-N. The full InChI is InChI=1S/C36H44N6O8S/c1-35(2,3)50-34(47)40-24-11-9-7-5-6-8-10-20-17-36(20,32(45)46)41-30(43)28-15-22(18-42(28)31(24)44)49-29-16-26(27-19-51-33(37)39-27)38-25-14-21(48-4)12-13-23(25)29/h8,10,12-14,16,19-20,22,24,28H,5-7,9,11,15,17-18H2,1-4H3,(H2,37,39)(H,40,47)(H,41,43)(H,45,46)/b10-8-/t20-,22-,24+,28+,36-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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?
(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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 has a molecular weight of 720.85 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-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 is sourced from PubChem (CID 11468218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).