(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C37H44N6O8 — CID 11193333

IUPAC(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-n3cccn3)nc2c1
InChIInChI=1S/C37H44N6O8/c1-49-25-14-15-27-29(18-25)39-32(43-17-9-16-38-43)20-31(27)50-26-19-30-33(44)41-37(35(46)47)21-23(37)10-5-3-2-4-6-13-28(34(45)42(30)22-26)40-36(48)51-24-11-7-8-12-24/h5,9-10,14-18,20,23-24,26,28,30H,2-4,6-8,11-13,19,21-22H2,1H3,(H,40,48)(H,41,44)(H,46,47)/b10-5-/t23-,26-,28+,30+,37-/m1/s1
InChIKeyONNCFDXTFKFFEM-OGQFAUFVSA-N
MW700.79 g/mol
LogP4.29
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11193333) has the molecular formula C37H44N6O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11193333
Molecular FormulaC37H44N6O8
Molecular Weight700.79 g/mol
Exact Mass700.32
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-n3cccn3)nc2c1
InChIInChI=1S/C37H44N6O8/c1-49-25-14-15-27-29(18-25)39-32(43-17-9-16-38-43)20-31(27)50-26-19-30-33(44)41-37(35(46)47)21-23(37)10-5-3-2-4-6-13-28(34(45)42(30)22-26)40-36(48)51-24-11-7-8-12-24/h5,9-10,14-18,20,23-24,26,28,30H,2-4,6-8,11-13,19,21-22H2,1H3,(H,40,48)(H,41,44)(H,46,47)/b10-5-/t23-,26-,28+,30+,37-/m1/s1
InChIKeyONNCFDXTFKFFEM-OGQFAUFVSA-N
XLogP4.29
TPSA174.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.79
LogP ≤ 54.29
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)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11193333) is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-n3cccn3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is ONNCFDXTFKFFEM-OGQFAUFVSA-N. The full InChI is InChI=1S/C37H44N6O8/c1-49-25-14-15-27-29(18-25)39-32(43-17-9-16-38-43)20-31(27)50-26-19-30-33(44)41-37(35(46)47)21-23(37)10-5-3-2-4-6-13-28(34(45)42(30)22-26)40-36(48)51-24-11-7-8-12-24/h5,9-10,14-18,20,23-24,26,28,30H,2-4,6-8,11-13,19,21-22H2,1H3,(H,40,48)(H,41,44)(H,46,47)/b10-5-/t23-,26-,28+,30+,37-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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 700.79 g/mol, XLogP of 4.29, 7 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)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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 11193333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).