N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide

C27H33N3O3 — CID 10049290

IUPACN-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C27H33N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h4-12,15,17-18,21,24-25,31H,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m1/s1
InChIKeyDRZUORMUNFTKQD-ZODMCCGTSA-N
MW447.58 g/mol
LogP3.74
Rot. Bonds10

About N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide

N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide (PubChem CID 10049290) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide
PubChem CID10049290
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C27H33N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h4-12,15,17-18,21,24-25,31H,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m1/s1
InChIKeyDRZUORMUNFTKQD-ZODMCCGTSA-N
XLogP3.74
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide (CID 10049290) is N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide is CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide?
The InChIKey is DRZUORMUNFTKQD-ZODMCCGTSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h4-12,15,17-18,21,24-25,31H,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide?
N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 10049290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).