sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride

C31H32ClN2NaO5 — CID 173221747

IUPACsodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride
SMILESCC(=O)CCCCCC(=O)OCC#Cc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C1CC1.[H-].[Na+]
InChIInChI=1S/C31H31ClN2O5.Na.H/c1-21(35)6-3-2-4-8-29(36)39-17-5-7-22-11-16-28-26(18-22)30(37)27(20-34(28)25-14-15-25)31(38)33-19-23-9-12-24(32)13-10-23;;/h9-13,16,18,20,25H,2-4,6,8,14-15,17,19H2,1H3,(H,33,38);;/q;+1;-1
InChIKeyMZTGNOGTYFZICJ-UHFFFAOYSA-N
MW571.05 g/mol
LogP2.47
Rot. Bonds11

About sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride

sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride (PubChem CID 173221747) has the molecular formula C31H32ClN2NaO5 and a molecular weight of 571.05 g/mol. Its IUPAC name is sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride.

Molecular Properties

Compound Namesodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride
PubChem CID173221747
Molecular FormulaC31H32ClN2NaO5
Molecular Weight571.05 g/mol
Exact Mass570.19
IUPAC Namesodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride
SMILESCC(=O)CCCCCC(=O)OCC#Cc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C1CC1.[H-].[Na+]
InChIInChI=1S/C31H31ClN2O5.Na.H/c1-21(35)6-3-2-4-8-29(36)39-17-5-7-22-11-16-28-26(18-22)30(37)27(20-34(28)25-14-15-25)31(38)33-19-23-9-12-24(32)13-10-23;;/h9-13,16,18,20,25H,2-4,6,8,14-15,17,19H2,1H3,(H,33,38);;/q;+1;-1
InChIKeyMZTGNOGTYFZICJ-UHFFFAOYSA-N
XLogP2.47
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.05
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-methyl-4-oxoquinoline-3-carboxamide;ethane
CID 142006209
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate
CID 142006217
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 10227934
5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
CID 18698605
3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
CID 18698488
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(thiomorpholin-4-ylmethyl)quinoline-3-carboxamide
CID 15516934
7-chloro-1-cyclopropyl-6-fluoro-4-oxo-N-(1H-pyrrol-2-ylmethyl)quinoline-3-carboxamide
CID 99581512
6-bromo-N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-8H-1,7-naphthyridin-8-ide-3-carboxamide;yttrium
CID 59061940
2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 18753099
sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride
CID 173202079
N-[(4-bromophenyl)methyl]-4-chloro-1-cyclopropylpyrrole-2-carboxamide
CID 61401000

Frequently Asked Questions

What is the IUPAC name of sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride?
The IUPAC name of sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride (CID 173221747) is sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride.
What is the SMILES notation for sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride?
The canonical SMILES for sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride is CC(=O)CCCCCC(=O)OCC#Cc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C1CC1.[H-].[Na+].
What is the InChIKey of sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride?
The InChIKey is MZTGNOGTYFZICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O5.Na.H/c1-21(35)6-3-2-4-8-29(36)39-17-5-7-22-11-16-28-26(18-22)30(37)27(20-34(28)25-14-15-25)31(38)33-19-23-9-12-24(32)13-10-23;;/h9-13,16,18,20,25H,2-4,6,8,14-15,17,19H2,1H3,(H,33,38);;/q;+1;-1.
What are the key properties of sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride?
sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride has a molecular weight of 571.05 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride is sourced from PubChem (CID 173221747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).