(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C34H42BrN3O8S — CID 91532386

IUPAC(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)c(Br)c2n1
InChIInChI=1S/C34H42BrN3O8S/c1-4-45-29-17-28(23-12-13-27(44-3)30(35)31(23)36-29)46-21-15-24-25(16-21)32(40)38(2)14-8-6-5-7-9-20-18-34(20,19-26(24)39)33(41)37-47(42,43)22-10-11-22/h7,9,12-13,17,20-22,24-25H,4-6,8,10-11,14-16,18-19H2,1-3H3,(H,37,41)/b9-7-/t20-,21-,24-,25-,34-/m1/s1
InChIKeyLEKSHFUOPSPZSV-LWQVTVMISA-N
MW732.69 g/mol
LogP4.95
Rot. Bonds8

About (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 91532386) has the molecular formula C34H42BrN3O8S and a molecular weight of 732.69 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID91532386
Molecular FormulaC34H42BrN3O8S
Molecular Weight732.69 g/mol
Exact Mass731.19
IUPAC Name(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)c(Br)c2n1
InChIInChI=1S/C34H42BrN3O8S/c1-4-45-29-17-28(23-12-13-27(44-3)30(35)31(23)36-29)46-21-15-24-25(16-21)32(40)38(2)14-8-6-5-7-9-20-18-34(20,19-26(24)39)33(41)37-47(42,43)22-10-11-22/h7,9,12-13,17,20-22,24-25H,4-6,8,10-11,14-16,18-19H2,1-3H3,(H,37,41)/b9-7-/t20-,21-,24-,25-,34-/m1/s1
InChIKeyLEKSHFUOPSPZSV-LWQVTVMISA-N
XLogP4.95
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide 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

(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 58535041
(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 58535009
(1R,4R,6S,7Z,15R,17R)-17-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 91498372
(1R,4R,6R,7Z,15R,17R)-17-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59161580
(1R,4S,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 24897709
(1R,4S,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(2-ethoxy-8-methylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 24897929
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 70302449
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane
CID 158981313
(1R,4R,6R,7Z,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxotricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58535005
(1R,4R,7Z,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxotricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158568341
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66908360
(1R,4R,6S,7Z,16R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 118401552

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 91532386) is (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)c(Br)c2n1.
What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is LEKSHFUOPSPZSV-LWQVTVMISA-N. The full InChI is InChI=1S/C34H42BrN3O8S/c1-4-45-29-17-28(23-12-13-27(44-3)30(35)31(23)36-29)46-21-15-24-25(16-21)32(40)38(2)14-8-6-5-7-9-20-18-34(20,19-26(24)39)33(41)37-47(42,43)22-10-11-22/h7,9,12-13,17,20-22,24-25H,4-6,8,10-11,14-16,18-19H2,1-3H3,(H,37,41)/b9-7-/t20-,21-,24-,25-,34-/m1/s1.
What are the key properties of (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 732.69 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 91532386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).