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

C34H40N4O6S — CID 44580216

IUPAC(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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\CCCCCCC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C34H40N4O6S/c1-20(2)27-19-45-32(36-27)26-16-29(24-13-12-22(43-3)14-25(24)35-26)44-23-15-28-31(40)37-34(33(41)42)17-21(34)10-8-6-4-5-7-9-11-30(39)38(28)18-23/h8,10,12-14,16,19-21,23,28H,4-7,9,11,15,17-18H2,1-3H3,(H,37,40)(H,41,42)/b10-8-/t21-,23-,28+,34-/m1/s1
InChIKeyCPLPWJYHYNKYQG-SMLYOSRCSA-N
MW632.78 g/mol
LogP5.71
Rot. Bonds6

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

(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 44580216) has the molecular formula C34H40N4O6S and a molecular weight of 632.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID44580216
Molecular FormulaC34H40N4O6S
Molecular Weight632.78 g/mol
Exact Mass632.27
IUPAC Name(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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\CCCCCCC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C34H40N4O6S/c1-20(2)27-19-45-32(36-27)26-16-29(24-13-12-22(43-3)14-25(24)35-26)44-23-15-28-31(40)37-34(33(41)42)17-21(34)10-8-6-4-5-7-9-11-30(39)38(28)18-23/h8,10,12-14,16,19-21,23,28H,4-7,9,11,15,17-18H2,1-3H3,(H,37,40)(H,41,42)/b10-8-/t21-,23-,28+,34-/m1/s1
InChIKeyCPLPWJYHYNKYQG-SMLYOSRCSA-N
XLogP5.71
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 44580216) is (1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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\CCCCCCC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is CPLPWJYHYNKYQG-SMLYOSRCSA-N. The full InChI is InChI=1S/C34H40N4O6S/c1-20(2)27-19-45-32(36-27)26-16-29(24-13-12-22(43-3)14-25(24)35-26)44-23-15-28-31(40)37-34(33(41)42)17-21(34)10-8-6-4-5-7-9-11-30(39)38(28)18-23/h8,10,12-14,16,19-21,23,28H,4-7,9,11,15,17-18H2,1-3H3,(H,37,40)(H,41,42)/b10-8-/t21-,23-,28+,34-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 632.78 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 44580216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).