N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

C29H33N5O — CID 25253020

About N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 25253020) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
• PubChem CID: 25253020
• Molecular Formula: C29H33N5O
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.27
• IUPAC Name: N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)N[C@H](Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1
• InChI: InChI=1S/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34)/t20?,21?,26-/m1/s1
• InChIKey: MTOHZLQRJLDZLR-VGMBQNGWSA-N
• XLogP: 4.98
• TPSA: 109.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 25253020) is N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@H](Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1.

What is the InChIKey of N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?

The InChIKey is MTOHZLQRJLDZLR-VGMBQNGWSA-N. The full InChI is InChI=1S/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34)/t20?,21?,26-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?

N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25253020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).