(1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H42N4O6S — CID 66908392

IUPAC(1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C35H42N4O6S/c1-19(2)27-18-46-33(38-27)26-16-29(23-11-12-28(44-4)20(3)30(23)37-26)45-22-14-24-25(15-22)32(41)39-35(34(42)43)17-21(35)10-8-6-5-7-9-13-36-31(24)40/h8,10-12,16,18-19,21-22,24-25H,5-7,9,13-15,17H2,1-4H3,(H,36,40)(H,39,41)(H,42,43)/b10-8-/t21-,22+,24-,25-,35-/m1/s1
InChIKeyQHLKHILIWVLAMX-SGMIFRNASA-N
MW646.81 g/mol
LogP5.78
Rot. Bonds6

About (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 66908392) has the molecular formula C35H42N4O6S and a molecular weight of 646.81 g/mol. Its IUPAC name is (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID66908392
Molecular FormulaC35H42N4O6S
Molecular Weight646.81 g/mol
Exact Mass646.28
IUPAC Name(1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C35H42N4O6S/c1-19(2)27-18-46-33(38-27)26-16-29(23-11-12-28(44-4)20(3)30(23)37-26)45-22-14-24-25(15-22)32(41)39-35(34(42)43)17-21(35)10-8-6-5-7-9-13-36-31(24)40/h8,10-12,16,18-19,21-22,24-25H,5-7,9,13-15,17H2,1-4H3,(H,36,40)(H,39,41)(H,42,43)/b10-8-/t21-,22+,24-,25-,35-/m1/s1
InChIKeyQHLKHILIWVLAMX-SGMIFRNASA-N
XLogP5.78
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-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 (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 66908392) is (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is QHLKHILIWVLAMX-SGMIFRNASA-N. The full InChI is InChI=1S/C35H42N4O6S/c1-19(2)27-18-46-33(38-27)26-16-29(23-11-12-28(44-4)20(3)30(23)37-26)45-22-14-24-25(15-22)32(41)39-35(34(42)43)17-21(35)10-8-6-5-7-9-13-36-31(24)40/h8,10-12,16,18-19,21-22,24-25H,5-7,9,13-15,17H2,1-4H3,(H,36,40)(H,39,41)(H,42,43)/b10-8-/t21-,22+,24-,25-,35-/m1/s1.
What are the key properties of (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 646.81 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7Z,16R,18S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 66908392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).