[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone

C29H39N3O — CID 123888221

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone (PubChem CID 123888221) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone
• PubChem CID: 123888221
• Molecular Formula: C29H39N3O
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.31
• IUPAC Name: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone
• SMILES: Cc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2c1CCCN2C1CCCCC1
• InChI: InChI=1S/C29H39N3O/c1-21-12-13-27(28-26(21)11-6-16-32(28)25-9-3-2-4-10-25)29(33)31-17-14-23(15-18-31)24-8-5-7-22(19-24)20-30/h5,7-8,12-13,19,23,25H,2-4,6,9-11,14-18,20,30H2,1H3
• InChIKey: DBTQFYGVNFDJEC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone?

The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone (CID 123888221) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone.

What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone?

The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone is Cc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2c1CCCN2C1CCCCC1.

What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone?

The InChIKey is DBTQFYGVNFDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-21-12-13-27(28-26(21)11-6-16-32(28)25-9-3-2-4-10-25)29(33)31-17-14-23(15-18-31)24-8-5-7-22(19-24)20-30/h5,7-8,12-13,19,23,25H,2-4,6,9-11,14-18,20,30H2,1H3.

What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone?

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone has a molecular weight of 445.65 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone is sourced from PubChem (CID 123888221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).