3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride

C29H36ClNO3 — CID 90357370

About 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride

3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride (PubChem CID 90357370) has the molecular formula C29H36ClNO3 and a molecular weight of 482.06 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
• PubChem CID: 90357370
• Molecular Formula: C29H36ClNO3
• Molecular Weight: 482.06 g/mol
• Exact Mass: 481.24
• IUPAC Name: 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
• SMILES: Cl.O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
• InChI: InChI=1S/C29H35NO3.ClH/c31-29-27-11-5-4-10-25(27)26-13-12-24(21-28(26)33-29)32-19-7-6-16-30-17-14-23(15-18-30)20-22-8-2-1-3-9-22;/h1-3,8-9,12-13,21,23H,4-7,10-11,14-20H2;1H
• InChIKey: QKGZJMGIUOQNOU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.06
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride?

The IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride (CID 90357370) is 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride.

What is the SMILES notation for 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride?

The canonical SMILES for 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride is Cl.O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2.

What is the InChIKey of 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride?

The InChIKey is QKGZJMGIUOQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3.ClH/c31-29-27-11-5-4-10-25(27)26-13-12-24(21-28(26)33-29)32-19-7-6-16-30-17-14-23(15-18-30)20-22-8-2-1-3-9-22;/h1-3,8-9,12-13,21,23H,4-7,10-11,14-20H2;1H.

What are the key properties of 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride?

3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride has a molecular weight of 482.06 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride is sourced from PubChem (CID 90357370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).