1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C27H35N3O3 — CID 29217233

About 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 29217233) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• PubChem CID: 29217233
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(CCC(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1
• InChI: InChI=1S/C27H35N3O3/c1-21-4-6-22(7-5-21)9-11-27(31)30-12-2-3-24(19-30)29-15-13-28(14-16-29)18-23-8-10-25-26(17-23)33-20-32-25/h4-8,10,17,24H,2-3,9,11-16,18-20H2,1H3/t24-/m1/s1
• InChIKey: FBNXMSLBYLIFBC-XMMPIXPASA-N
• XLogP: 3.47
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?

The IUPAC name of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 29217233) is 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?

The canonical SMILES for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1.

What is the InChIKey of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?

The InChIKey is FBNXMSLBYLIFBC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35N3O3/c1-21-4-6-22(7-5-21)9-11-27(31)30-12-2-3-24(19-30)29-15-13-28(14-16-29)18-23-8-10-25-26(17-23)33-20-32-25/h4-8,10,17,24H,2-3,9,11-16,18-20H2,1H3/t24-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?

1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 449.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 29217233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).