N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide

C24H35N3O3 — CID 12015739

IUPACN-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C24H35N3O3/c1-15(2)10-18(23(29)25-5)13-22(28)21(11-16(3)4)27-24(30)19-12-17-8-6-7-9-20(17)26-14-19/h6-9,12,14-16,18,21-22,28H,10-11,13H2,1-5H3,(H,25,29)(H,27,30)/t18-,21+,22+/m1/s1
InChIKeyXJESDBIKXJQLPB-COPCDDAFSA-N
MW413.56 g/mol
LogP3.54
Rot. Bonds10

About N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide

N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide (PubChem CID 12015739) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide
PubChem CID12015739
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C24H35N3O3/c1-15(2)10-18(23(29)25-5)13-22(28)21(11-16(3)4)27-24(30)19-12-17-8-6-7-9-20(17)26-14-19/h6-9,12,14-16,18,21-22,28H,10-11,13H2,1-5H3,(H,25,29)(H,27,30)/t18-,21+,22+/m1/s1
InChIKeyXJESDBIKXJQLPB-COPCDDAFSA-N
XLogP3.54
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide (CID 12015739) is N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide is CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide?
The InChIKey is XJESDBIKXJQLPB-COPCDDAFSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-15(2)10-18(23(29)25-5)13-22(28)21(11-16(3)4)27-24(30)19-12-17-8-6-7-9-20(17)26-14-19/h6-9,12,14-16,18,21-22,28H,10-11,13H2,1-5H3,(H,25,29)(H,27,30)/t18-,21+,22+/m1/s1.
What are the key properties of N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide?
N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S,7R)-5-hydroxy-2,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide is sourced from PubChem (CID 12015739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).