(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

C30H35ClN2O6 — CID 91498372

IUPAC(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
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2cccc(Cl)c2n1
InChIInChI=1S/C30H35ClN2O6/c1-3-38-26-15-25(20-10-8-11-23(31)27(20)32-26)39-19-13-21-22(14-19)28(35)33(2)12-7-5-4-6-9-18-16-30(18,29(36)37)17-24(21)34/h6,8-11,15,18-19,21-22H,3-5,7,12-14,16-17H2,1-2H3,(H,36,37)/b9-6-/t18-,19-,21-,22-,30-/m1/s1
InChIKeyFBYZJEGXFGKLJL-CLIYSVQRSA-N
MW555.07 g/mol
LogP5.31
Rot. Bonds5

About (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

(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 (PubChem CID 91498372) has the molecular formula C30H35ClN2O6 and a molecular weight of 555.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91498372
Molecular FormulaC30H35ClN2O6
Molecular Weight555.07 g/mol
Exact Mass554.22
IUPAC Name(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
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2cccc(Cl)c2n1
InChIInChI=1S/C30H35ClN2O6/c1-3-38-26-15-25(20-10-8-11-23(31)27(20)32-26)39-19-13-21-22(14-19)28(35)33(2)12-7-5-4-6-9-18-16-30(18,29(36)37)17-24(21)34/h6,8-11,15,18-19,21-22H,3-5,7,12-14,16-17H2,1-2H3,(H,36,37)/b9-6-/t18-,19-,21-,22-,30-/m1/s1
InChIKeyFBYZJEGXFGKLJL-CLIYSVQRSA-N
XLogP5.31
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-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-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione
CID 160710420
(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
ethyl (7Z)-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-carboxylate
CID 66871584
(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
(1S,4R,6S,7Z,14R,18R)-14-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[8-chloro-7-(2,2-dimethoxyethoxy)-2-ethoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 162074601
(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,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid
CID 160617556
ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 66908394
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388314

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2cccc(Cl)c2n1.
What is the InChIKey of (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?
The InChIKey is FBYZJEGXFGKLJL-CLIYSVQRSA-N. The full InChI is InChI=1S/C30H35ClN2O6/c1-3-38-26-15-25(20-10-8-11-23(31)27(20)32-26)39-19-13-21-22(14-19)28(35)33(2)12-7-5-4-6-9-18-16-30(18,29(36)37)17-24(21)34/h6,8-11,15,18-19,21-22H,3-5,7,12-14,16-17H2,1-2H3,(H,36,37)/b9-6-/t18-,19-,21-,22-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.07 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91498372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).