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

C30H34N6O3 — CID 122554339

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

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 (PubChem CID 122554339) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 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.

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
• PubChem CID: 122554339
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• 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
• SMILES: Cc1cnccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3c(=O)[nH][nH]c3c2)cc1
• InChI: InChI=1S/C30H34N6O3/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)/t20?,22?,27-/m0/s1
• InChIKey: KTJQGHABGWMXEW-RIQBOWGZSA-N
• XLogP: 3.42
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.42
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?

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 (CID 122554339) 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.

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?

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 is Cc1cnccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3c(=O)[nH][nH]c3c2)cc1.

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?

The InChIKey is KTJQGHABGWMXEW-RIQBOWGZSA-N. The full InChI is InChI=1S/C30H34N6O3/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)/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?

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 has a molecular weight of 526.64 g/mol, XLogP of 3.42, 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 is sourced from PubChem (CID 122554339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).