(1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C33H34N2O7 — CID 58451324

IUPAC(1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C33H34N2O7/c1-40-23-12-13-25-27(15-23)34-26(21-9-5-4-6-10-21)17-30(25)42-24-16-28-29(36)19-33(31(37)38)18-22(33)11-7-2-3-8-14-41-32(39)35(28)20-24/h4-7,9-13,15,17,22,24,28H,2-3,8,14,16,18-20H2,1H3,(H,37,38)/b11-7-/t22-,24-,28+,33-/m1/s1
InChIKeySAAVLOVLTSBTDT-GBNOUYCRSA-N
MW570.64 g/mol
LogP5.66
Rot. Bonds5

About (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 58451324) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
PubChem CID58451324
Molecular FormulaC33H34N2O7
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name(1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C33H34N2O7/c1-40-23-12-13-25-27(15-23)34-26(21-9-5-4-6-10-21)17-30(25)42-24-16-28-29(36)19-33(31(37)38)18-22(33)11-7-2-3-8-14-41-32(39)35(28)20-24/h4-7,9-13,15,17,22,24,28H,2-3,8,14,16,18-20H2,1H3,(H,37,38)/b11-7-/t22-,24-,28+,33-/m1/s1
InChIKeySAAVLOVLTSBTDT-GBNOUYCRSA-N
XLogP5.66
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

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,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
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
(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
[(4R,7Z,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-methylphosphinic acid
CID 58215009
CID 90983056
CID 90983056
CID 158841860
CID 158841860
(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
(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,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 46240745
ethyl (1S,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-piperidin-1-yl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90898310
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 58451324) is (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The InChIKey is SAAVLOVLTSBTDT-GBNOUYCRSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-40-23-12-13-25-27(15-23)34-26(21-9-5-4-6-10-21)17-30(25)42-24-16-28-29(36)19-33(31(37)38)18-22(33)11-7-2-3-8-14-41-32(39)35(28)20-24/h4-7,9-13,15,17,22,24,28H,2-3,8,14,16,18-20H2,1H3,(H,37,38)/b11-7-/t22-,24-,28+,33-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-15-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58451324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).