(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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

C36H44N6O8 — CID 11181535

IUPAC(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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(-n3cccn3)nc2c1
InChIInChI=1S/C36H44N6O8/c1-35(2,3)50-34(47)39-26-12-9-7-5-6-8-11-22-20-36(22,33(45)46)40-31(43)28-18-24(21-41(28)32(26)44)49-29-19-30(42-16-10-15-37-42)38-27-17-23(48-4)13-14-25(27)29/h8,10-11,13-17,19,22,24,26,28H,5-7,9,12,18,20-21H2,1-4H3,(H,39,47)(H,40,43)(H,45,46)/b11-8-/t22-,24-,26+,28+,36-/m1/s1
InChIKeyNWVNIRNYZSSEAH-GKJCQWIHSA-N
MW688.78 g/mol
LogP4.15
Rot. Bonds6

About (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 11181535) has the molecular formula C36H44N6O8 and a molecular weight of 688.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 CID11181535
Molecular FormulaC36H44N6O8
Molecular Weight688.78 g/mol
Exact Mass688.32
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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(-n3cccn3)nc2c1
InChIInChI=1S/C36H44N6O8/c1-35(2,3)50-34(47)39-26-12-9-7-5-6-8-11-22-20-36(22,33(45)46)40-31(43)28-18-24(21-41(28)32(26)44)49-29-19-30(42-16-10-15-37-42)38-27-17-23(48-4)13-14-25(27)29/h8,10-11,13-17,19,22,24,26,28H,5-7,9,12,18,20-21H2,1-4H3,(H,39,47)(H,40,43)(H,45,46)/b11-8-/t22-,24-,26+,28+,36-/m1/s1
InChIKeyNWVNIRNYZSSEAH-GKJCQWIHSA-N
XLogP4.15
TPSA174.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.78
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 11181535) is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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(-n3cccn3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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 NWVNIRNYZSSEAH-GKJCQWIHSA-N. The full InChI is InChI=1S/C36H44N6O8/c1-35(2,3)50-34(47)39-26-12-9-7-5-6-8-11-22-20-36(22,33(45)46)40-31(43)28-18-24(21-41(28)32(26)44)49-29-19-30(42-16-10-15-37-42)38-27-17-23(48-4)13-14-25(27)29/h8,10-11,13-17,19,22,24,26,28H,5-7,9,12,18,20-21H2,1-4H3,(H,39,47)(H,40,43)(H,45,46)/b11-8-/t22-,24-,26+,28+,36-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 688.78 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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 11181535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).