4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride

C30H42Cl2N4O3 — CID 68922837

About 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride

4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride (PubChem CID 68922837) has the molecular formula C30H42Cl2N4O3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
• PubChem CID: 68922837
• Molecular Formula: C30H42Cl2N4O3
• Molecular Weight: 577.60 g/mol
• Exact Mass: 576.26
• IUPAC Name: 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
• SMILES: CNC.Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4(CO)CC4)CC3)noc12.Cl.Cl
• InChI: InChI=1S/C28H33N3O3.C2H7N.2ClH/c1-20-26(33-17-23-4-2-22(16-29)3-5-23)9-7-24-25(30-34-27(20)24)8-6-21-10-14-31(15-11-21)18-28(19-32)12-13-28;1-3-2;;/h2-5,7,9,21,32H,6,8,10-15,17-19H2,1H3;3H,1-2H3;2*1H
• InChIKey: FVJCNQMZBZXRQH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride?

The IUPAC name of 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride (CID 68922837) is 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride.

What is the SMILES notation for 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride?

The canonical SMILES for 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride is CNC.Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4(CO)CC4)CC3)noc12.Cl.Cl.

What is the InChIKey of 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride?

The InChIKey is FVJCNQMZBZXRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C2H7N.2ClH/c1-20-26(33-17-23-4-2-22(16-29)3-5-23)9-7-24-25(30-34-27(20)24)8-6-21-10-14-31(15-11-21)18-28(19-32)12-13-28;1-3-2;;/h2-5,7,9,21,32H,6,8,10-15,17-19H2,1H3;3H,1-2H3;2*1H.

What are the key properties of 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride?

4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride has a molecular weight of 577.60 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 68922837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).