(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

C35H35N3O2 — CID 11752890

About (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (PubChem CID 11752890) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
• PubChem CID: 11752890
• Molecular Formula: C35H35N3O2
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.27
• IUPAC Name: (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
• SMILES: COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCN(c2cccc3c2CCC3)CC1
• InChI: InChI=1S/C35H35N3O2/c1-35(24-36,34(39)38-22-20-37(21-23-38)31-18-9-13-26-12-7-16-28(26)31)33(30-15-5-6-19-32(30)40-2)29-17-8-11-25-10-3-4-14-27(25)29/h3-6,8-11,13-15,17-19,33H,7,12,16,20-23H2,1-2H3/t33-,35+/m0/s1
• InChIKey: ZUEWWCPREOHWEN-QWOOXDRHSA-N
• XLogP: 6.35
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?

The IUPAC name of (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (CID 11752890) is (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.

What is the SMILES notation for (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?

The canonical SMILES for (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCN(c2cccc3c2CCC3)CC1.

What is the InChIKey of (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?

The InChIKey is ZUEWWCPREOHWEN-QWOOXDRHSA-N. The full InChI is InChI=1S/C35H35N3O2/c1-35(24-36,34(39)38-22-20-37(21-23-38)31-18-9-13-26-12-7-16-28(26)31)33(30-15-5-6-19-32(30)40-2)29-17-8-11-25-10-3-4-14-27(25)29/h3-6,8-11,13-15,17-19,33H,7,12,16,20-23H2,1-2H3/t33-,35+/m0/s1.

What are the key properties of (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?

(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile has a molecular weight of 529.68 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 11752890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).