4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride

C30H35ClN6O3 — CID 122554338

About 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122554338) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 122554338
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cc1cnccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3c(=O)[nH][nH]c3c2)cc1.Cl
• InChI: InChI=1S/C30H34N6O3.ClH/c1-18-17-33-13-12-24(18)21-6-2-19(3-7-21)14-27(28(32)37)36(30(39)22-8-4-20(16-31)5-9-22)23-10-11-25-26(15-23)34-35-29(25)38;/h2-3,6-7,10-13,15,17,20,22,27H,4-5,8-9,14,16,31H2,1H3,(H2,32,37)(H2,34,35,38);1H/t20?,22?,27-;/m0./s1
• InChIKey: YVLYWEUMXZLUSI-ZNBDDUNDSA-N
• XLogP: 3.84
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride (CID 122554338) is 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride is Cc1cnccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3c(=O)[nH][nH]c3c2)cc1.Cl.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is YVLYWEUMXZLUSI-ZNBDDUNDSA-N. The full InChI is InChI=1S/C30H34N6O3.ClH/c1-18-17-33-13-12-24(18)21-6-2-19(3-7-21)14-27(28(32)37)36(30(39)22-8-4-20(16-31)5-9-22)23-10-11-25-26(15-23)34-35-29(25)38;/h2-3,6-7,10-13,15,17,20,22,27H,4-5,8-9,14,16,31H2,1H3,(H2,32,37)(H2,34,35,38);1H/t20?,22?,27-;/m0./s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride?

4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 563.10 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).