(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride

C25H25ClN6O4 — CID 69092185

IUPAC(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc2cccc(NC(=O)[C@@H]3CCC(NCc4ccc5c(n4)NC(=O)CO5)C(O)C3)c2n1
InChIInChI=1S/C25H24N6O4.ClH/c26-11-16-6-4-14-2-1-3-19(23(14)28-16)30-25(34)15-5-8-18(20(32)10-15)27-12-17-7-9-21-24(29-17)31-22(33)13-35-21;/h1-4,6-7,9,15,18,20,27,32H,5,8,10,12-13H2,(H,30,34)(H,29,31,33);1H/t15-,18?,20?;/m1./s1
InChIKeyTWCUDQJQHQPHCP-HKKQRODSSA-N
MW508.97 g/mol
LogP2.51
Rot. Bonds5

About (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride

(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 69092185) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride
PubChem CID69092185
Molecular FormulaC25H25ClN6O4
Molecular Weight508.97 g/mol
Exact Mass508.16
IUPAC Name(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc2cccc(NC(=O)[C@@H]3CCC(NCc4ccc5c(n4)NC(=O)CO5)C(O)C3)c2n1
InChIInChI=1S/C25H24N6O4.ClH/c26-11-16-6-4-14-2-1-3-19(23(14)28-16)30-25(34)15-5-8-18(20(32)10-15)27-12-17-7-9-21-24(29-17)31-22(33)13-35-21;/h1-4,6-7,9,15,18,20,27,32H,5,8,10,12-13H2,(H,30,34)(H,29,31,33);1H/t15-,18?,20?;/m1./s1
InChIKeyTWCUDQJQHQPHCP-HKKQRODSSA-N
XLogP2.51
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide
CID 69092186
2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide
CID 142846468
cis-(1R,3S)-3-(aminomethyl)-N-(2-cyanoquinolin-8-yl)cyclohexane-1-carboxamide
CID 91287828
1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride
CID 25008764
N-(2-cyanoquinolin-8-yl)acetamide
CID 139830356
2-fluoro-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]acetamide
CID 141263802
6-[[[(3S,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 68508078
tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate
CID 68699602
6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143189363
6-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143608556
N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
CID 10026643
6-[[[(3R,4S)-3-hydroxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 25008766

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride (CID 69092185) is (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride is Cl.N#Cc1ccc2cccc(NC(=O)[C@@H]3CCC(NCc4ccc5c(n4)NC(=O)CO5)C(O)C3)c2n1.
What is the InChIKey of (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is TWCUDQJQHQPHCP-HKKQRODSSA-N. The full InChI is InChI=1S/C25H24N6O4.ClH/c26-11-16-6-4-14-2-1-3-19(23(14)28-16)30-25(34)15-5-8-18(20(32)10-15)27-12-17-7-9-21-24(29-17)31-22(33)13-35-21;/h1-4,6-7,9,15,18,20,27,32H,5,8,10,12-13H2,(H,30,34)(H,29,31,33);1H/t15-,18?,20?;/m1./s1.
What are the key properties of (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride?
(1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 508.97 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-cyanoquinolin-8-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 69092185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).