3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C37H40Cl2N4O4 — CID 24882849

About 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 24882849) has the molecular formula C37H40Cl2N4O4 and a molecular weight of 675.66 g/mol. Its IUPAC name is 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• PubChem CID: 24882849
• Molecular Formula: C37H40Cl2N4O4
• Molecular Weight: 675.66 g/mol
• Exact Mass: 674.24
• IUPAC Name: 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• SMILES: CNC(=O)c1c(CC(CCN2CCN([C@@H](c3ccc(OC)cc3)[C@H](O)CO)CC2)c2ccc(Cl)c(Cl)c2)c(C#N)cc2ccccc12
• InChI: InChI=1S/C37H40Cl2N4O4/c1-41-37(46)35-30-6-4-3-5-27(30)19-28(22-40)31(35)20-26(25-9-12-32(38)33(39)21-25)13-14-42-15-17-43(18-16-42)36(34(45)23-44)24-7-10-29(47-2)11-8-24/h3-12,19,21,26,34,36,44-45H,13-18,20,23H2,1-2H3,(H,41,46)/t26?,34-,36+/m1/s1
• InChIKey: BOMIBQUWRSHUIP-SHHLILAASA-N
• XLogP: 5.81
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The IUPAC name of 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 24882849) is 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CNC(=O)c1c(CC(CCN2CCN([C@@H](c3ccc(OC)cc3)[C@H](O)CO)CC2)c2ccc(Cl)c(Cl)c2)c(C#N)cc2ccccc12.

What is the InChIKey of 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The InChIKey is BOMIBQUWRSHUIP-SHHLILAASA-N. The full InChI is InChI=1S/C37H40Cl2N4O4/c1-41-37(46)35-30-6-4-3-5-27(30)19-28(22-40)31(35)20-26(25-9-12-32(38)33(39)21-25)13-14-42-15-17-43(18-16-42)36(34(45)23-44)24-7-10-29(47-2)11-8-24/h3-12,19,21,26,34,36,44-45H,13-18,20,23H2,1-2H3,(H,41,46)/t26?,34-,36+/m1/s1.

What are the key properties of 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 675.66 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 24882849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).