(3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione

C35H45N5O2 — CID 142676780

About (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione

(3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione (PubChem CID 142676780) has the molecular formula C35H45N5O2 and a molecular weight of 567.78 g/mol. Its IUPAC name is (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione
• PubChem CID: 142676780
• Molecular Formula: C35H45N5O2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.36
• IUPAC Name: (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCC([C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2Cc2ccccc2)CC1
• InChI: InChI=1S/C35H45N5O2/c1-25-31(26(2)40(37-25)30-16-10-5-11-17-30)24-38-20-18-29(19-21-38)33-34(41)36-32(22-27-12-6-3-7-13-27)35(42)39(33)23-28-14-8-4-9-15-28/h4-5,8-11,14-17,27,29,32-33H,3,6-7,12-13,18-24H2,1-2H3,(H,36,41)/t32-,33-/m0/s1
• InChIKey: ZWKWZKYUOXXEDT-LQJZCPKCSA-N
• XLogP: 5.57
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione (CID 142676780) is (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione.

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

The canonical SMILES for (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione is Cc1nn(-c2ccccc2)c(C)c1CN1CCC([C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2Cc2ccccc2)CC1.

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

The InChIKey is ZWKWZKYUOXXEDT-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H45N5O2/c1-25-31(26(2)40(37-25)30-16-10-5-11-17-30)24-38-20-18-29(19-21-38)33-34(41)36-32(22-27-12-6-3-7-13-27)35(42)39(33)23-28-14-8-4-9-15-28/h4-5,8-11,14-17,27,29,32-33H,3,6-7,12-13,18-24H2,1-2H3,(H,36,41)/t32-,33-/m0/s1.

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

(3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione has a molecular weight of 567.78 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione is sourced from PubChem (CID 142676780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).