N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride

C31H40Cl3N5O2 — CID 68918069

About N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride

N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride (PubChem CID 68918069) has the molecular formula C31H40Cl3N5O2 and a molecular weight of 621.05 g/mol. Its IUPAC name is N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride.

Molecular Properties

• Compound Name: N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride
• PubChem CID: 68918069
• Molecular Formula: C31H40Cl3N5O2
• Molecular Weight: 621.05 g/mol
• Exact Mass: 619.22
• IUPAC Name: N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride
• SMILES: CNC.Cc1c(COc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccn4)CC3)noc12.Cl.Cl.Cl
• InChI: InChI=1S/C29H30N4O2.C2H7N.3ClH/c1-21-24(20-34-26-9-5-23(18-30)6-10-26)8-11-27-28(32-35-29(21)27)12-7-22-13-16-33(17-14-22)19-25-4-2-3-15-31-25;1-3-2;;;/h2-6,8-11,15,22H,7,12-14,16-17,19-20H2,1H3;3H,1-2H3;3*1H
• InChIKey: AYMLPRJVAOXFNX-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.05
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride?

The IUPAC name of N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride (CID 68918069) is N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride.

What is the SMILES notation for N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride?

The canonical SMILES for N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride is CNC.Cc1c(COc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccn4)CC3)noc12.Cl.Cl.Cl.

What is the InChIKey of N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride?

The InChIKey is AYMLPRJVAOXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2.C2H7N.3ClH/c1-21-24(20-34-26-9-5-23(18-30)6-10-26)8-11-27-28(32-35-29(21)27)12-7-22-13-16-33(17-14-22)19-25-4-2-3-15-31-25;1-3-2;;;/h2-6,8-11,15,22H,7,12-14,16-17,19-20H2,1H3;3H,1-2H3;3*1H.

What are the key properties of N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride?

N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride has a molecular weight of 621.05 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride is sourced from PubChem (CID 68918069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).