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

C30H39N5O3 — CID 68920066

IUPAC4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile
SMILESCN(C)Cc1c(N(C)Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
InChIInChI=1S/C30H39N5O3/c1-33(2)20-26-28(34(3)19-24-6-4-23(18-31)5-7-24)11-9-25-27(32-38-30(25)26)10-8-22-12-14-35(15-13-22)21-29-36-16-17-37-29/h4-7,9,11,22,29H,8,10,12-17,19-21H2,1-3H3
InChIKeyKXAVAXIBOYVHHJ-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.41
Rot. Bonds10

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

4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile (PubChem CID 68920066) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile
PubChem CID68920066
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile
SMILESCN(C)Cc1c(N(C)Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
InChIInChI=1S/C30H39N5O3/c1-33(2)20-26-28(34(3)19-24-6-4-23(18-31)5-7-24)11-9-25-27(32-38-30(25)26)10-8-22-12-14-35(15-13-22)21-29-36-16-17-37-29/h4-7,9,11,22,29H,8,10,12-17,19-21H2,1-3H3
InChIKeyKXAVAXIBOYVHHJ-UHFFFAOYSA-N
XLogP4.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile (CID 68920066) is 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile is CN(C)Cc1c(N(C)Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.
What is the InChIKey of 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?
The InChIKey is KXAVAXIBOYVHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-33(2)20-26-28(34(3)19-24-6-4-23(18-31)5-7-24)11-9-25-27(32-38-30(25)26)10-8-22-12-14-35(15-13-22)21-29-36-16-17-37-29/h4-7,9,11,22,29H,8,10,12-17,19-21H2,1-3H3.
What are the key properties of 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile?
4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile has a molecular weight of 517.67 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 68920066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).