4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

C30H34N4O3 — CID 68920452

IUPAC4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccco4)CC3)noc12
InChIInChI=1S/C30H34N4O3/c1-33(2)20-27-29(36-21-24-7-5-23(18-31)6-8-24)12-10-26-28(32-37-30(26)27)11-9-22-13-15-34(16-14-22)19-25-4-3-17-35-25/h3-8,10,12,17,22H,9,11,13-16,19-21H2,1-2H3
InChIKeyULSUICGBRKFPMJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.78
Rot. Bonds10

About 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (PubChem CID 68920452) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
PubChem CID68920452
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccco4)CC3)noc12
InChIInChI=1S/C30H34N4O3/c1-33(2)20-27-29(36-21-24-7-5-23(18-31)6-8-24)12-10-26-28(32-37-30(26)27)11-9-22-13-15-34(16-14-22)19-25-4-3-17-35-25/h3-8,10,12,17,22H,9,11,13-16,19-21H2,1-2H3
InChIKeyULSUICGBRKFPMJ-UHFFFAOYSA-N
XLogP5.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (CID 68920452) is 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is CN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccco4)CC3)noc12.
What is the InChIKey of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The InChIKey is ULSUICGBRKFPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-33(2)20-27-29(36-21-24-7-5-23(18-31)6-8-24)12-10-26-28(32-37-30(26)27)11-9-22-13-15-34(16-14-22)19-25-4-3-17-35-25/h3-8,10,12,17,22H,9,11,13-16,19-21H2,1-2H3.
What are the key properties of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile has a molecular weight of 498.63 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 68920452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).