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

C38H46N6O8S — CID 11468306

IUPAC(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCNc1nc(-c2cc(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)c3ccc(OC)cc3n2)cs1
InChIInChI=1S/C38H46N6O8S/c1-39-36-41-30(21-53-36)29-18-32(26-15-14-24(50-2)16-28(26)40-29)51-25-17-31-33(45)43-38(35(47)48)19-22(38)10-6-4-3-5-7-13-27(34(46)44(31)20-25)42-37(49)52-23-11-8-9-12-23/h6,10,14-16,18,21-23,25,27,31H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,39,41)(H,42,49)(H,43,45)(H,47,48)/b10-6-/t22-,25-,27+,31+,38-/m1/s1
InChIKeyHQRQLLDPYLHHRZ-KRMIZZHTSA-N
MW746.89 g/mol
LogP5.27
Rot. Bonds8

About (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11468306) has the molecular formula C38H46N6O8S and a molecular weight of 746.89 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11468306
Molecular FormulaC38H46N6O8S
Molecular Weight746.89 g/mol
Exact Mass746.31
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCNc1nc(-c2cc(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)c3ccc(OC)cc3n2)cs1
InChIInChI=1S/C38H46N6O8S/c1-39-36-41-30(21-53-36)29-18-32(26-15-14-24(50-2)16-28(26)40-29)51-25-17-31-33(45)43-38(35(47)48)19-22(38)10-6-4-3-5-7-13-27(34(46)44(31)20-25)42-37(49)52-23-11-8-9-12-23/h6,10,14-16,18,21-23,25,27,31H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,39,41)(H,42,49)(H,43,45)(H,47,48)/b10-6-/t22-,25-,27+,31+,38-/m1/s1
InChIKeyHQRQLLDPYLHHRZ-KRMIZZHTSA-N
XLogP5.27
TPSA181.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ciluprevir
CID 9853710
Gs-9256
CID 24823649
Faldaprevir
CID 42601552
BI201335
CID 70701990
GS-9451
CID 25167947
(2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide
CID 24771819
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-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-carboxamide
CID 24984027
(2R,11Z,12aS,13aR,15aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-6-methyl-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-cyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-13a-carboxamide
CID 24992945
(1S,2Z,11S,14R)-11-[2-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-4-quinolyl]oxy]ethyl]-8-methyl-N-(1-methylcyclopropyl)sulfonyl-9,12-dioxo-8,10,13-triazabicyclo[12.1.0]pentadec-2-ene-14-carboxamide
CID 25141096
(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 25227514
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-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-carboxamide
CID 44580212
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 44580214

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11468306) is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CNc1nc(-c2cc(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)c3ccc(OC)cc3n2)cs1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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 HQRQLLDPYLHHRZ-KRMIZZHTSA-N. The full InChI is InChI=1S/C38H46N6O8S/c1-39-36-41-30(21-53-36)29-18-32(26-15-14-24(50-2)16-28(26)40-29)51-25-17-31-33(45)43-38(35(47)48)19-22(38)10-6-4-3-5-7-13-27(34(46)44(31)20-25)42-37(49)52-23-11-8-9-12-23/h6,10,14-16,18,21-23,25,27,31H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,39,41)(H,42,49)(H,43,45)(H,47,48)/b10-6-/t22-,25-,27+,31+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-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 746.89 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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 11468306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).