(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H49ClF3N5O8S — CID 158477408

IUPAC(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC5C(F)(F)F)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl
InChIInChI=1S/C44H49ClF3N5O8S/c1-60-35-17-16-30-36(22-32(50-40(30)39(35)45)31-12-7-8-18-49-31)61-28-21-33-34(54)24-43(42(57)51-62(58,59)29-14-15-29)23-27(43)11-6-4-2-3-5-10-26(41(56)53(33)25-28)20-38(55)52-19-9-13-37(52)44(46,47)48/h6-8,11-12,16-18,22,26-29,33,37H,2-5,9-10,13-15,19-21,23-25H2,1H3,(H,51,57)/b11-6-/t26-,27-,28-,33+,37?,43-/m1/s1
InChIKeyHHCIQZSWNQXDSB-WMMHOFMUSA-N
MW900.42 g/mol
LogP6.96
Rot. Bonds9

About (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158477408) has the molecular formula C44H49ClF3N5O8S and a molecular weight of 900.42 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID158477408
Molecular FormulaC44H49ClF3N5O8S
Molecular Weight900.42 g/mol
Exact Mass899.29
IUPAC Name(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC5C(F)(F)F)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl
InChIInChI=1S/C44H49ClF3N5O8S/c1-60-35-17-16-30-36(22-32(50-40(30)39(35)45)31-12-7-8-18-49-31)61-28-21-33-34(54)24-43(42(57)51-62(58,59)29-14-15-29)23-27(43)11-6-4-2-3-5-10-26(41(56)53(33)25-28)20-38(55)52-19-9-13-37(52)44(46,47)48/h6-8,11-12,16-18,22,26-29,33,37H,2-5,9-10,13-15,19-21,23-25H2,1H3,(H,51,57)/b11-6-/t26-,27-,28-,33+,37?,43-/m1/s1
InChIKeyHHCIQZSWNQXDSB-WMMHOFMUSA-N
XLogP6.96
TPSA165.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.42
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 148864949
(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 159863259
(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367437
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90688568
(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176650
(1S,4R,6S,7Z,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123177076
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91559499
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367402
(1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158716112
(1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158715915
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58530188
(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163434499

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158477408) is (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC5C(F)(F)F)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl.
What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is HHCIQZSWNQXDSB-WMMHOFMUSA-N. The full InChI is InChI=1S/C44H49ClF3N5O8S/c1-60-35-17-16-30-36(22-32(50-40(30)39(35)45)31-12-7-8-18-49-31)61-28-21-33-34(54)24-43(42(57)51-62(58,59)29-14-15-29)23-27(43)11-6-4-2-3-5-10-26(41(56)53(33)25-28)20-38(55)52-19-9-13-37(52)44(46,47)48/h6-8,11-12,16-18,22,26-29,33,37H,2-5,9-10,13-15,19-21,23-25H2,1H3,(H,51,57)/b11-6-/t26-,27-,28-,33+,37?,43-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 900.42 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158477408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).