6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine

About 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine

6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine (PubChem CID 68923625) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine.

Molecular Properties

Compound Name	6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine
PubChem CID	68923625
Molecular Formula	C35H41N5O6
Molecular Weight	627.74 g/mol
Exact Mass	627.31
IUPAC Name	6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine
SMILES	CNC.Cc1c(OCc2ccc(C#N)cn2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.O=C(O)C=CC(=O)O
InChI	InChI=1S/C29H30N4O2.C4H4O4.C2H7N/c1-21-28(34-20-25-9-7-24(17-30)18-31-25)12-10-26-27(32-35-29(21)26)11-8-22-13-15-33(16-14-22)19-23-5-3-2-4-6-23;5-3(6)1-2-4(7)8;1-3-2/h2-7,9-10,12,18,22H,8,11,13-16,19-20H2,1H3;1-2H,(H,5,6)(H,7,8);3H,1-2H3
InChIKey	FAFBGEHKOONFHC-UHFFFAOYSA-N
XLogP	5.37
TPSA	161.81 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine?

The IUPAC name of 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine (CID 68923625) is 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine.

What is the SMILES notation for 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine?

The canonical SMILES for 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine is CNC.Cc1c(OCc2ccc(C#N)cn2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.O=C(O)C=CC(=O)O.

What is the InChIKey of 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine?

The InChIKey is FAFBGEHKOONFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2.C4H4O4.C2H7N/c1-21-28(34-20-25-9-7-24(17-30)18-31-25)12-10-26-27(32-35-29(21)26)11-8-22-13-15-33(16-14-22)19-23-5-3-2-4-6-23;5-3(6)1-2-4(7)8;1-3-2/h2-7,9-10,12,18,22H,8,11,13-16,19-20H2,1H3;1-2H,(H,5,6)(H,7,8);3H,1-2H3.

What are the key properties of 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine?

6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine has a molecular weight of 627.74 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine is sourced from PubChem (CID 68923625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).