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

C38H46N6O8 — CID 11422675

IUPAC(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1
InChIInChI=1S/C38H46N6O8/c1-23-16-17-44(42-23)33-20-32(28-15-14-26(50-2)18-30(28)39-33)51-27-19-31-34(45)41-38(36(47)48)21-24(38)10-6-4-3-5-7-13-29(35(46)43(31)22-27)40-37(49)52-25-11-8-9-12-25/h6,10,14-18,20,24-25,27,29,31H,3-5,7-9,11-13,19,21-22H2,1-2H3,(H,40,49)(H,41,45)(H,47,48)/b10-6-/t24-,27-,29+,31+,38-/m1/s1
InChIKeyKHBBWMGLXHPSNY-JPYPTUILSA-N
MW714.82 g/mol
LogP4.60
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11422675) has the molecular formula C38H46N6O8 and a molecular weight of 714.82 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11422675
Molecular FormulaC38H46N6O8
Molecular Weight714.82 g/mol
Exact Mass714.34
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1
InChIInChI=1S/C38H46N6O8/c1-23-16-17-44(42-23)33-20-32(28-15-14-26(50-2)18-30(28)39-33)51-27-19-31-34(45)41-38(36(47)48)21-24(38)10-6-4-3-5-7-13-29(35(46)43(31)22-27)40-37(49)52-25-11-8-9-12-25/h6,10,14-18,20,24-25,27,29,31H,3-5,7-9,11-13,19,21-22H2,1-2H3,(H,40,49)(H,41,45)(H,47,48)/b10-6-/t24-,27-,29+,31+,38-/m1/s1
InChIKeyKHBBWMGLXHPSNY-JPYPTUILSA-N
XLogP4.60
TPSA174.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.82
LogP ≤ 54.60
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-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11422675) is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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 KHBBWMGLXHPSNY-JPYPTUILSA-N. The full InChI is InChI=1S/C38H46N6O8/c1-23-16-17-44(42-23)33-20-32(28-15-14-26(50-2)18-30(28)39-33)51-27-19-31-34(45)41-38(36(47)48)21-24(38)10-6-4-3-5-7-13-29(35(46)43(31)22-27)40-37(49)52-25-11-8-9-12-25/h6,10,14-18,20,24-25,27,29,31H,3-5,7-9,11-13,19,21-22H2,1-2H3,(H,40,49)(H,41,45)(H,47,48)/b10-6-/t24-,27-,29+,31+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-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 714.82 g/mol, XLogP of 4.60, 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-(3-methylpyrazol-1-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 11422675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).