(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

C45H49N3O7S — CID 58176650

IUPAC(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
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](Cc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C45H49N3O7S/c1-54-34-19-22-37-39(24-34)46-38(31-15-10-6-11-16-31)26-42(37)55-35-25-40-41(49)28-45(44(51)47-56(52,53)36-20-21-36)27-33(45)18-12-4-2-3-9-17-32(43(50)48(40)29-35)23-30-13-7-5-8-14-30/h5-8,10-16,18-19,22,24,26,32-33,35-36,40H,2-4,9,17,20-21,23,25,27-29H2,1H3,(H,47,51)/b18-12-/t32-,33+,35-,40+,45-/m1/s1
InChIKeyKMSPOCDZBMCAFJ-HJCKGBQFSA-N
MW775.97 g/mol
LogP7.21
Rot. Bonds9

About (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

(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 (PubChem CID 58176650) has the molecular formula C45H49N3O7S and a molecular weight of 775.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58176650
Molecular FormulaC45H49N3O7S
Molecular Weight775.97 g/mol
Exact Mass775.33
IUPAC Name(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
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](Cc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C45H49N3O7S/c1-54-34-19-22-37-39(24-34)46-38(31-15-10-6-11-16-31)26-42(37)55-35-25-40-41(49)28-45(44(51)47-56(52,53)36-20-21-36)27-33(45)18-12-4-2-3-9-17-32(43(50)48(40)29-35)23-30-13-7-5-8-14-30/h5-8,10-16,18-19,22,24,26,32-33,35-36,40H,2-4,9,17,20-21,23,25,27-29H2,1H3,(H,47,51)/b18-12-/t32-,33+,35-,40+,45-/m1/s1
InChIKeyKMSPOCDZBMCAFJ-HJCKGBQFSA-N
XLogP7.21
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.97
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176601
methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 123715086
(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176682
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176696
(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
(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176502
(1S,4R,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-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 59367454
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-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 91118801
(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59497175
CID 59990358
CID 59990358
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-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 70877418
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123777366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](Cc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (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?
The InChIKey is KMSPOCDZBMCAFJ-HJCKGBQFSA-N. The full InChI is InChI=1S/C45H49N3O7S/c1-54-34-19-22-37-39(24-34)46-38(31-15-10-6-11-16-31)26-42(37)55-35-25-40-41(49)28-45(44(51)47-56(52,53)36-20-21-36)27-33(45)18-12-4-2-3-9-17-32(43(50)48(40)29-35)23-30-13-7-5-8-14-30/h5-8,10-16,18-19,22,24,26,32-33,35-36,40H,2-4,9,17,20-21,23,25,27-29H2,1H3,(H,47,51)/b18-12-/t32-,33+,35-,40+,45-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 775.97 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58176650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).