N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride

C26H36Cl2N6O4 — CID 67056735

About N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride

N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride (PubChem CID 67056735) has the molecular formula C26H36Cl2N6O4 and a molecular weight of 567.52 g/mol. Its IUPAC name is N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride.

Molecular Properties

• Compound Name: N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride
• PubChem CID: 67056735
• Molecular Formula: C26H36Cl2N6O4
• Molecular Weight: 567.52 g/mol
• Exact Mass: 566.22
• IUPAC Name: N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride
• SMILES: CN1CCC(NC(=O)C(=O)N[C@@H]2C[C@@H](C(=O)N(C)C)CC[C@@H]2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.Cl
• InChI: InChI=1S/C26H35ClN6O4.ClH/c1-32(2)26(37)15-4-6-20(30-23(34)22-14-16-12-17(27)5-7-19(16)29-22)21(13-15)31-25(36)24(35)28-18-8-10-33(3)11-9-18;/h5,7,12,14-15,18,20-21,29H,4,6,8-11,13H2,1-3H3,(H,28,35)(H,30,34)(H,31,36);1H/t15-,20-,21+;/m0./s1
• InChIKey: JQYLGZMHRMZMQS-OFFVSGHLSA-N
• XLogP: 1.92
• TPSA: 126.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride?

The IUPAC name of N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride (CID 67056735) is N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride.

What is the SMILES notation for N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride?

The canonical SMILES for N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride is CN1CCC(NC(=O)C(=O)N[C@@H]2C[C@@H](C(=O)N(C)C)CC[C@@H]2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.Cl.

What is the InChIKey of N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride?

The InChIKey is JQYLGZMHRMZMQS-OFFVSGHLSA-N. The full InChI is InChI=1S/C26H35ClN6O4.ClH/c1-32(2)26(37)15-4-6-20(30-23(34)22-14-16-12-17(27)5-7-19(16)29-22)21(13-15)31-25(36)24(35)28-18-8-10-33(3)11-9-18;/h5,7,12,14-15,18,20-21,29H,4,6,8-11,13H2,1-3H3,(H,28,35)(H,30,34)(H,31,36);1H/t15-,20-,21+;/m0./s1.

What are the key properties of N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride?

N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride has a molecular weight of 567.52 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)oxamide;hydrochloride is sourced from PubChem (CID 67056735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).