(3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride

C31H46ClN5O2 — CID 67038250

About (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride

(3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride (PubChem CID 67038250) has the molecular formula C31H46ClN5O2 and a molecular weight of 556.20 g/mol. Its IUPAC name is (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride
• PubChem CID: 67038250
• Molecular Formula: C31H46ClN5O2
• Molecular Weight: 556.20 g/mol
• Exact Mass: 555.33
• IUPAC Name: (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCC(C2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2C(C)C)CC1.Cl
• InChI: InChI=1S/C31H45N5O2.ClH/c1-21(2)35-29(30(37)32-28(31(35)38)19-24-11-7-5-8-12-24)25-15-17-34(18-16-25)20-27-22(3)33-36(23(27)4)26-13-9-6-10-14-26;/h6,9-10,13-14,21,24-25,28-29H,5,7-8,11-12,15-20H2,1-4H3,(H,32,37);1H/t28-,29?;/m0./s1
• InChIKey: ILMGTJRQSLPIAD-MKSHZDIXSA-N
• XLogP: 5.20
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.20
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride?

The IUPAC name of (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride (CID 67038250) is (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride.

What is the SMILES notation for (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride?

The canonical SMILES for (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride is Cc1nn(-c2ccccc2)c(C)c1CN1CCC(C2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2C(C)C)CC1.Cl.

What is the InChIKey of (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride?

The InChIKey is ILMGTJRQSLPIAD-MKSHZDIXSA-N. The full InChI is InChI=1S/C31H45N5O2.ClH/c1-21(2)35-29(30(37)32-28(31(35)38)19-24-11-7-5-8-12-24)25-15-17-34(18-16-25)20-27-22(3)33-36(23(27)4)26-13-9-6-10-14-26;/h6,9-10,13-14,21,24-25,28-29H,5,7-8,11-12,15-20H2,1-4H3,(H,32,37);1H/t28-,29?;/m0./s1.

What are the key properties of (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride?

(3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride has a molecular weight of 556.20 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylpiperazine-2,5-dione;hydrochloride is sourced from PubChem (CID 67038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).