N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride

C26H33Cl2N7O4 — CID 68590714

IUPACN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)ccc2C1.Cl
InChIInChI=1S/C26H32ClN7O4.ClH/c1-33(2)26(38)15-4-7-19(30-24(36)25(37)32-22-9-6-17(27)13-28-22)21(12-15)31-23(35)20-8-5-16-14-34(3)11-10-18(16)29-20;/h5-6,8-9,13,15,19,21H,4,7,10-12,14H2,1-3H3,(H,30,36)(H,31,35)(H,28,32,37);1H/t15-,19-,21+;/m0./s1
InChIKeyBQRKHJFDBKDIOD-CPTHBWRSSA-N
MW578.50 g/mol
LogP1.65
Rot. Bonds5

About N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride (PubChem CID 68590714) has the molecular formula C26H33Cl2N7O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
PubChem CID68590714
Molecular FormulaC26H33Cl2N7O4
Molecular Weight578.50 g/mol
Exact Mass577.20
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)ccc2C1.Cl
InChIInChI=1S/C26H32ClN7O4.ClH/c1-33(2)26(38)15-4-7-19(30-24(36)25(37)32-22-9-6-17(27)13-28-22)21(12-15)31-23(35)20-8-5-16-14-34(3)11-10-18(16)29-20;/h5-6,8-9,13,15,19,21H,4,7,10-12,14H2,1-3H3,(H,30,36)(H,31,35)(H,28,32,37);1H/t15-,19-,21+;/m0./s1
InChIKeyBQRKHJFDBKDIOD-CPTHBWRSSA-N
XLogP1.65
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride (CID 68590714) is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)ccc2C1.Cl.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The InChIKey is BQRKHJFDBKDIOD-CPTHBWRSSA-N. The full InChI is InChI=1S/C26H32ClN7O4.ClH/c1-33(2)26(38)15-4-7-19(30-24(36)25(37)32-22-9-6-17(27)13-28-22)21(12-15)31-23(35)20-8-5-16-14-34(3)11-10-18(16)29-20;/h5-6,8-9,13,15,19,21H,4,7,10-12,14H2,1-3H3,(H,30,36)(H,31,35)(H,28,32,37);1H/t15-,19-,21+;/m0./s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride has a molecular weight of 578.50 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride is sourced from PubChem (CID 68590714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).