[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone

C30H39ClN4O3 — CID 46880683

About [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone

[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 46880683) has the molecular formula C30H39ClN4O3 and a molecular weight of 539.12 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 46880683
• Molecular Formula: C30H39ClN4O3
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.27
• IUPAC Name: [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
• SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(Cl)n3)CC2)C1
• InChI: InChI=1S/C30H39ClN4O3/c1-21(15-22-9-10-26-27(16-22)38-20-37-26)17-33-18-23-5-2-3-6-24(23)25(19-33)30(36)35-13-11-34(12-14-35)29-8-4-7-28(31)32-29/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3
• InChIKey: HXRCUZAAPSHWHF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 58.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone (CID 46880683) is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(Cl)n3)CC2)C1.

What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is HXRCUZAAPSHWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O3/c1-21(15-22-9-10-26-27(16-22)38-20-37-26)17-33-18-23-5-2-3-6-24(23)25(19-33)30(36)35-13-11-34(12-14-35)29-8-4-7-28(31)32-29/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3.

What are the key properties of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?

[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 539.12 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).