3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride

C29H38Cl2N2O4 — CID 90357172

About 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride

3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride (PubChem CID 90357172) has the molecular formula C29H38Cl2N2O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
• PubChem CID: 90357172
• Molecular Formula: C29H38Cl2N2O4
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.22
• IUPAC Name: 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
• SMILES: COc1cccc(CN2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1.Cl.Cl
• InChI: InChI=1S/C29H36N2O4.2ClH/c1-33-23-8-6-7-22(19-23)21-31-16-14-30(15-17-31)13-4-5-18-34-24-11-12-26-25-9-2-3-10-27(25)29(32)35-28(26)20-24;;/h6-8,11-12,19-20H,2-5,9-10,13-18,21H2,1H3;2*1H
• InChIKey: LHSQNGXYTJZNHA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 55.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride?

The IUPAC name of 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride (CID 90357172) is 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride.

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

The canonical SMILES for 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride is COc1cccc(CN2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1.Cl.Cl.

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

The InChIKey is LHSQNGXYTJZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4.2ClH/c1-33-23-8-6-7-22(19-23)21-31-16-14-30(15-17-31)13-4-5-18-34-24-11-12-26-25-9-2-3-10-27(25)29(32)35-28(26)20-24;;/h6-8,11-12,19-20H,2-5,9-10,13-18,21H2,1H3;2*1H.

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

3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride has a molecular weight of 549.54 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride is sourced from PubChem (CID 90357172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).