1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine

C27H39N3O2 — CID 42519066

About 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine

1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 42519066) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
• PubChem CID: 42519066
• Molecular Formula: C27H39N3O2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.30
• IUPAC Name: 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
• SMILES: COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1OC
• InChI: InChI=1S/C27H39N3O2/c1-31-26-13-12-22(16-27(26)32-2)18-29(19-23-8-6-14-28-17-23)20-24-9-7-15-30(21-24)25-10-4-3-5-11-25/h6,8,12-14,16-17,24-25H,3-5,7,9-11,15,18-21H2,1-2H3/t24-/m0/s1
• InChIKey: XWQOTDKUAALVKE-DEOSSOPVSA-N
• XLogP: 5.15
• TPSA: 37.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?

The IUPAC name of 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine (CID 42519066) is 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine.

What is the SMILES notation for 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?

The canonical SMILES for 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine is COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1OC.

What is the InChIKey of 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?

The InChIKey is XWQOTDKUAALVKE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-31-26-13-12-22(16-27(26)32-2)18-29(19-23-8-6-14-28-17-23)20-24-9-7-15-30(21-24)25-10-4-3-5-11-25/h6,8,12-14,16-17,24-25H,3-5,7,9-11,15,18-21H2,1-2H3/t24-/m0/s1.

What are the key properties of 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?

1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 437.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 42519066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).