(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H48F3N5O8S — CID 70213776

IUPAC(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Nc5cccc(OC(F)(F)F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C45H48F3N5O8S/c1-43(20-21-43)62(57,58)52-42(56)44-26-29(44)14-9-4-3-5-10-17-35(49-30-15-11-16-32(22-30)61-45(46,47)48)41(55)53-27-33(24-38(53)40(54)51-44)60-39-25-36(28-12-7-6-8-13-28)50-37-23-31(59-2)18-19-34(37)39/h6-9,11-16,18-19,22-23,25,29,33,35,38,49H,3-5,10,17,20-21,24,26-27H2,1-2H3,(H,51,54)(H,52,56)/b14-9-/t29-,33-,35+,38+,44-/m1/s1
InChIKeyQCVPTVZFOOBNQE-ZAYWZJFDSA-N
MW875.97 g/mol
LogP7.03
Rot. Bonds10

About (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 70213776) has the molecular formula C45H48F3N5O8S and a molecular weight of 875.97 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID70213776
Molecular FormulaC45H48F3N5O8S
Molecular Weight875.97 g/mol
Exact Mass875.32
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Nc5cccc(OC(F)(F)F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C45H48F3N5O8S/c1-43(20-21-43)62(57,58)52-42(56)44-26-29(44)14-9-4-3-5-10-17-35(49-30-15-11-16-32(22-30)61-45(46,47)48)41(55)53-27-33(24-38(53)40(54)51-44)60-39-25-36(28-12-7-6-8-13-28)50-37-23-31(59-2)18-19-34(37)39/h6-9,11-16,18-19,22-23,25,29,33,35,38,49H,3-5,10,17,20-21,24,26-27H2,1-2H3,(H,51,54)(H,52,56)/b14-9-/t29-,33-,35+,38+,44-/m1/s1
InChIKeyQCVPTVZFOOBNQE-ZAYWZJFDSA-N
XLogP7.03
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.97
LogP ≤ 57.03
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-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91585685
CID 59990358
CID 59990358
(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70215218
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192172
CID 90983056
CID 90983056
CID 158841860
CID 158841860
[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 173280658
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-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 11388409
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213249
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 70213776) is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Nc5cccc(OC(F)(F)F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is QCVPTVZFOOBNQE-ZAYWZJFDSA-N. The full InChI is InChI=1S/C45H48F3N5O8S/c1-43(20-21-43)62(57,58)52-42(56)44-26-29(44)14-9-4-3-5-10-17-35(49-30-15-11-16-32(22-30)61-45(46,47)48)41(55)53-27-33(24-38(53)40(54)51-44)60-39-25-36(28-12-7-6-8-13-28)50-37-23-31(59-2)18-19-34(37)39/h6-9,11-16,18-19,22-23,25,29,33,35,38,49H,3-5,10,17,20-21,24,26-27H2,1-2H3,(H,51,54)(H,52,56)/b14-9-/t29-,33-,35+,38+,44-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 875.97 g/mol, XLogP of 7.03, 10 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-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 70213776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).