2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile

C35H37N3O2 — CID 69133614

About 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile

2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile (PubChem CID 69133614) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
• PubChem CID: 69133614
• Molecular Formula: C35H37N3O2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
• SMILES: COc1ccccc1[C@H](c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCN(c2cccc(C(C)C)c2)CC1
• InChI: InChI=1S/C35H37N3O2/c1-25(2)27-13-9-14-28(23-27)37-19-21-38(22-20-37)34(39)35(3,24-36)33(31-16-7-8-18-32(31)40-4)30-17-10-12-26-11-5-6-15-29(26)30/h5-18,23,25,33H,19-22H2,1-4H3/t33-,35?/m0/s1
• InChIKey: FUYMEOMANCOBNY-ITLBEBSESA-N
• XLogP: 6.98
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?

The IUPAC name of 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile (CID 69133614) is 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile.

What is the SMILES notation for 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?

The canonical SMILES for 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile is COc1ccccc1[C@H](c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCN(c2cccc(C(C)C)c2)CC1.

What is the InChIKey of 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?

The InChIKey is FUYMEOMANCOBNY-ITLBEBSESA-N. The full InChI is InChI=1S/C35H37N3O2/c1-25(2)27-13-9-14-28(23-27)37-19-21-38(22-20-37)34(39)35(3,24-36)33(31-16-7-8-18-32(31)40-4)30-17-10-12-26-11-5-6-15-29(26)30/h5-18,23,25,33H,19-22H2,1-4H3/t33-,35?/m0/s1.

What are the key properties of 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?

2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile has a molecular weight of 531.70 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 69133614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).