8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride

C31H36ClN3O3 — CID 172775012

About 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride

8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride (PubChem CID 172775012) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride
• PubChem CID: 172775012
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride
• SMILES: COc1ccccc1N1CCN(CCCN(C)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl
• InChI: InChI=1S/C31H35N3O3.ClH/c1-23-29(35)25-13-9-15-27(31(25)37-30(23)24-11-5-4-6-12-24)32(2)17-10-18-33-19-21-34(22-20-33)26-14-7-8-16-28(26)36-3;/h4-9,11-16H,10,17-22H2,1-3H3;1H
• InChIKey: NLWBGALRMSJVOE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 49.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride?

The IUPAC name of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride (CID 172775012) is 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride.

What is the SMILES notation for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride?

The canonical SMILES for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride is COc1ccccc1N1CCN(CCCN(C)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl.

What is the InChIKey of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride?

The InChIKey is NLWBGALRMSJVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3.ClH/c1-23-29(35)25-13-9-15-27(31(25)37-30(23)24-11-5-4-6-12-24)32(2)17-10-18-33-19-21-34(22-20-33)26-14-7-8-16-28(26)36-3;/h4-9,11-16H,10,17-22H2,1-3H3;1H.

What are the key properties of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride?

8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride has a molecular weight of 534.10 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride is sourced from PubChem (CID 172775012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).