(2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide

C29H32N6O3 — CID 40838073

About (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide

(2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide (PubChem CID 40838073) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide
• PubChem CID: 40838073
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide
• SMILES: N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H32N6O3/c30-17-22(29(36)31-21-6-2-1-3-7-21)27-28(33-24-9-5-4-8-23(24)32-27)35-14-12-34(13-15-35)18-20-10-11-25-26(16-20)38-19-37-25/h4-5,8-11,16,21-22H,1-3,6-7,12-15,18-19H2,(H,31,36)/t22-/m0/s1
• InChIKey: IICJJSOVCFGRNA-QFIPXVFZSA-N
• XLogP: 3.74
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide?

The IUPAC name of (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide (CID 40838073) is (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide.

What is the SMILES notation for (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide?

The canonical SMILES for (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide is N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide?

The InChIKey is IICJJSOVCFGRNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32N6O3/c30-17-22(29(36)31-21-6-2-1-3-7-21)27-28(33-24-9-5-4-8-23(24)32-27)35-14-12-34(13-15-35)18-20-10-11-25-26(16-20)38-19-37-25/h4-5,8-11,16,21-22H,1-3,6-7,12-15,18-19H2,(H,31,36)/t22-/m0/s1.

What are the key properties of (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide?

(2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide has a molecular weight of 512.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide is sourced from PubChem (CID 40838073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).