(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane

C44H63N5O9S — CID 158556493

IUPAC(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane
SMILESC.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(C)(C)C5)C(=O)N4C3)cc(OC(C)C)nc2c1C
InChIInChI=1S/C43H59N5O9S.CH4/c1-26(2)56-36-20-35(30-15-16-34(55-7)27(3)37(30)45-36)57-29-19-32-33(49)22-43(39(51)46-58(53,54)42(6)17-18-42)21-28(43)13-11-9-8-10-12-14-31(38(50)48(32)23-29)44-40(52)47-24-41(4,5)25-47;/h11,13,15-16,20,26,28-29,31-32H,8-10,12,14,17-19,21-25H2,1-7H3,(H,44,52)(H,46,51);1H4/b13-11-;/t28-,29-,31+,32+,43-;/m1./s1
InChIKeyHQIZHVLREURXFL-LJCCHFJNSA-N
MW838.08 g/mol
LogP6.23
Rot. Bonds9

About (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane

(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane (PubChem CID 158556493) has the molecular formula C44H63N5O9S and a molecular weight of 838.08 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane
PubChem CID158556493
Molecular FormulaC44H63N5O9S
Molecular Weight838.08 g/mol
Exact Mass837.43
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane
SMILESC.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(C)(C)C5)C(=O)N4C3)cc(OC(C)C)nc2c1C
InChIInChI=1S/C43H59N5O9S.CH4/c1-26(2)56-36-20-35(30-15-16-34(55-7)27(3)37(30)45-36)57-29-19-32-33(49)22-43(39(51)46-58(53,54)42(6)17-18-42)21-28(43)13-11-9-8-10-12-14-31(38(50)48(32)23-29)44-40(52)47-24-41(4,5)25-47;/h11,13,15-16,20,26,28-29,31-32H,8-10,12,14,17-19,21-25H2,1-7H3,(H,44,52)(H,46,51);1H4/b13-11-;/t28-,29-,31+,32+,43-;/m1./s1
InChIKeyHQIZHVLREURXFL-LJCCHFJNSA-N
XLogP6.23
TPSA173.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.08
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane (CID 158556493) is (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane is C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(C)(C)C5)C(=O)N4C3)cc(OC(C)C)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane?
The InChIKey is HQIZHVLREURXFL-LJCCHFJNSA-N. The full InChI is InChI=1S/C43H59N5O9S.CH4/c1-26(2)56-36-20-35(30-15-16-34(55-7)27(3)37(30)45-36)57-29-19-32-33(49)22-43(39(51)46-58(53,54)42(6)17-18-42)21-28(43)13-11-9-8-10-12-14-31(38(50)48(32)23-29)44-40(52)47-24-41(4,5)25-47;/h11,13,15-16,20,26,28-29,31-32H,8-10,12,14,17-19,21-25H2,1-7H3,(H,44,52)(H,46,51);1H4/b13-11-;/t28-,29-,31+,32+,43-;/m1./s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane?
(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane has a molecular weight of 838.08 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane is sourced from PubChem (CID 158556493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).