N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide

C35H34Cl2N2O2 — CID 22942311

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 22942311) has the molecular formula C35H34Cl2N2O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide
• PubChem CID: 22942311
• Molecular Formula: C35H34Cl2N2O2
• Molecular Weight: 585.58 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide
• SMILES: CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
• InChI: InChI=1S/C35H34Cl2N2O2/c1-38(34(41)28-11-6-8-24-7-2-3-9-27(24)28)23-26(25-13-14-31(36)32(37)21-25)15-18-39-19-16-35(17-20-39)22-33(40)29-10-4-5-12-30(29)35/h2-14,21,26H,15-20,22-23H2,1H3/t26-/m1/s1
• InChIKey: PRAAPVCENZCHKY-AREMUKBSSA-N
• XLogP: 8.01
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide (CID 22942311) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide?

The InChIKey is PRAAPVCENZCHKY-AREMUKBSSA-N. The full InChI is InChI=1S/C35H34Cl2N2O2/c1-38(34(41)28-11-6-8-24-7-2-3-9-27(24)28)23-26(25-13-14-31(36)32(37)21-25)15-18-39-19-16-35(17-20-39)22-33(40)29-10-4-5-12-30(29)35/h2-14,21,26H,15-20,22-23H2,1H3/t26-/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide?

N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 585.58 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 22942311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).