(3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride

C31H46ClN5O2 — CID 142676940

About (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride

(3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride (PubChem CID 142676940) has the molecular formula C31H46ClN5O2 and a molecular weight of 556.20 g/mol. Its IUPAC name is (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
• PubChem CID: 142676940
• Molecular Formula: C31H46ClN5O2
• Molecular Weight: 556.20 g/mol
• Exact Mass: 555.33
• IUPAC Name: (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
• SMILES: CCCCN1C(=O)[C@H](C2CCCCC2)NC(=O)[C@@H]1C1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1.Cl
• InChI: InChI=1S/C31H45N5O2.ClH/c1-4-5-18-35-29(30(37)32-28(31(35)38)24-12-8-6-9-13-24)25-16-19-34(20-17-25)21-27-22(2)33-36(23(27)3)26-14-10-7-11-15-26;/h7,10-11,14-15,24-25,28-29H,4-6,8-9,12-13,16-21H2,1-3H3,(H,32,37);1H/t28-,29-;/m0./s1
• InChIKey: NFFGNOPKOYETOK-OCPPCWRMSA-N
• XLogP: 5.20
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• 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,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride?

The IUPAC name of (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride (CID 142676940) is (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride.

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

The canonical SMILES for (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](C2CCCCC2)NC(=O)[C@@H]1C1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1.Cl.

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

The InChIKey is NFFGNOPKOYETOK-OCPPCWRMSA-N. The full InChI is InChI=1S/C31H45N5O2.ClH/c1-4-5-18-35-29(30(37)32-28(31(35)38)24-12-8-6-9-13-24)25-16-19-34(20-17-25)21-27-22(2)33-36(23(27)3)26-14-10-7-11-15-26;/h7,10-11,14-15,24-25,28-29H,4-6,8-9,12-13,16-21H2,1-3H3,(H,32,37);1H/t28-,29-;/m0./s1.

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

(3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride has a molecular weight of 556.20 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride is sourced from PubChem (CID 142676940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).