N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride

C26H30Cl2N6O3S — CID 67056841

About N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride

N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride (PubChem CID 67056841) has the molecular formula C26H30Cl2N6O3S and a molecular weight of 577.54 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
• PubChem CID: 67056841
• Molecular Formula: C26H30Cl2N6O3S
• Molecular Weight: 577.54 g/mol
• Exact Mass: 576.15
• IUPAC Name: N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
• SMILES: CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1.Cl
• InChI: InChI=1S/C26H29ClN6O3S.ClH/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25;/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35);1H/t15-,18-,19+;/m0./s1
• InChIKey: DGHAUZHORDTGSY-MFARMMKMSA-N
• XLogP: 3.50
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?

The IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride (CID 67056841) is N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?

The canonical SMILES for N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride is CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1.Cl.

What is the InChIKey of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?

The InChIKey is DGHAUZHORDTGSY-MFARMMKMSA-N. The full InChI is InChI=1S/C26H29ClN6O3S.ClH/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25;/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35);1H/t15-,18-,19+;/m0./s1.

What are the key properties of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?

N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride has a molecular weight of 577.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 67056841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).