(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid

C40H48N4O8 — CID 69404020

IUPAC(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid
SMILESC=C1/C=C(/C)OCCCC(C(=O)O)NC(=O)C2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)C(NC(=O)CCC(C)C)C1
InChIInChI=1S/C40H48N4O8/c1-24(2)13-16-37(45)42-34-19-25(3)18-26(4)51-17-9-12-31(40(48)49)43-38(46)35-21-29(23-44(35)39(34)47)52-36-22-32(27-10-7-6-8-11-27)41-33-20-28(50-5)14-15-30(33)36/h6-8,10-11,14-15,18,20,22,24,29,31,34-35H,3,9,12-13,16-17,19,21,23H2,1-2,4-5H3,(H,42,45)(H,43,46)(H,48,49)/b26-18-
InChIKeyQDVLVWMIMYCLEE-ITYLOYPMSA-N
MW712.84 g/mol
LogP5.41
Rot. Bonds9

About (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid

(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid (PubChem CID 69404020) has the molecular formula C40H48N4O8 and a molecular weight of 712.84 g/mol. Its IUPAC name is (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid.

Molecular Properties

Compound Name(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid
PubChem CID69404020
Molecular FormulaC40H48N4O8
Molecular Weight712.84 g/mol
Exact Mass712.35
IUPAC Name(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid
SMILESC=C1/C=C(/C)OCCCC(C(=O)O)NC(=O)C2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)C(NC(=O)CCC(C)C)C1
InChIInChI=1S/C40H48N4O8/c1-24(2)13-16-37(45)42-34-19-25(3)18-26(4)51-17-9-12-31(40(48)49)43-38(46)35-21-29(23-44(35)39(34)47)52-36-22-32(27-10-7-6-8-11-27)41-33-20-28(50-5)14-15-30(33)36/h6-8,10-11,14-15,18,20,22,24,29,31,34-35H,3,9,12-13,16-17,19,21,23H2,1-2,4-5H3,(H,42,45)(H,43,46)(H,48,49)/b26-18-
InChIKeyQDVLVWMIMYCLEE-ITYLOYPMSA-N
XLogP5.41
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid with MolForge

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Related Compounds

(3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid
CID 16667600
(7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 143382081
tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate
CID 16667595
CID 90983056
CID 90983056
CID 158841860
CID 158841860
(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide
CID 46841972
(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
ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
CID 67221114
(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,9Z,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-9-ene-4-carboxylic acid
CID 101351269
methyl (1S,4R,6S,14S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,11,15-trioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91149343
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

Frequently Asked Questions

What is the IUPAC name of (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid?
The IUPAC name of (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid (CID 69404020) is (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid.
What is the SMILES notation for (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid?
The canonical SMILES for (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid is C=C1/C=C(/C)OCCCC(C(=O)O)NC(=O)C2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)C(NC(=O)CCC(C)C)C1.
What is the InChIKey of (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid?
The InChIKey is QDVLVWMIMYCLEE-ITYLOYPMSA-N. The full InChI is InChI=1S/C40H48N4O8/c1-24(2)13-16-37(45)42-34-19-25(3)18-26(4)51-17-9-12-31(40(48)49)43-38(46)35-21-29(23-44(35)39(34)47)52-36-22-32(27-10-7-6-8-11-27)41-33-20-28(50-5)14-15-30(33)36/h6-8,10-11,14-15,18,20,22,24,29,31,34-35H,3,9,12-13,16-17,19,21,23H2,1-2,4-5H3,(H,42,45)(H,43,46)(H,48,49)/b26-18-.
What are the key properties of (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid?
(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid has a molecular weight of 712.84 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid is sourced from PubChem (CID 69404020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).