1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride

C35H42Cl3N3O6 — CID 67647445

About 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride

1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 67647445) has the molecular formula C35H42Cl3N3O6 and a molecular weight of 707.10 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
• PubChem CID: 67647445
• Molecular Formula: C35H42Cl3N3O6
• Molecular Weight: 707.10 g/mol
• Exact Mass: 705.21
• IUPAC Name: 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
• SMILES: COc1cccc(C2(C(N)=O)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)c1.Cl
• InChI: InChI=1S/C35H41Cl2N3O6.ClH/c1-43-26-7-5-6-25(20-26)35(33(38)42)12-15-39(16-13-35)14-10-34(24-8-9-27(36)28(37)21-24)11-17-40(22-34)32(41)23-18-29(44-2)31(46-4)30(19-23)45-3;/h5-9,18-21H,10-17,22H2,1-4H3,(H2,38,42);1H
• InChIKey: XMPDYFUJQOCJRU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 103.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.10
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride?

The IUPAC name of 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride (CID 67647445) is 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride.

What is the SMILES notation for 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride?

The canonical SMILES for 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride is COc1cccc(C2(C(N)=O)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)c1.Cl.

What is the InChIKey of 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride?

The InChIKey is XMPDYFUJQOCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N3O6.ClH/c1-43-26-7-5-6-25(20-26)35(33(38)42)12-15-39(16-13-35)14-10-34(24-8-9-27(36)28(37)21-24)11-17-40(22-34)32(41)23-18-29(44-2)31(46-4)30(19-23)45-3;/h5-9,18-21H,10-17,22H2,1-4H3,(H2,38,42);1H.

What are the key properties of 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride?

1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 707.10 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 67647445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).