4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile

C24H18N4O3 — CID 10201616

IUPAC4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NC2CC2)nc(OCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N4O3/c25-11-18-22(16-6-9-20-21(10-16)31-14-30-20)19(12-26)24(28-23(18)27-17-7-8-17)29-13-15-4-2-1-3-5-15/h1-6,9-10,17H,7-8,13-14H2,(H,27,28)
InChIKeyVOCKVASDDCDEKE-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.37
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile

4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile (PubChem CID 10201616) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
PubChem CID10201616
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NC2CC2)nc(OCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N4O3/c25-11-18-22(16-6-9-20-21(10-16)31-14-30-20)19(12-26)24(28-23(18)27-17-7-8-17)29-13-15-4-2-1-3-5-15/h1-6,9-10,17H,7-8,13-14H2,(H,27,28)
InChIKeyVOCKVASDDCDEKE-UHFFFAOYSA-N
XLogP4.37
TPSA100.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile (CID 10201616) is 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile is N#Cc1c(NC2CC2)nc(OCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile?
The InChIKey is VOCKVASDDCDEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-11-18-22(16-6-9-20-21(10-16)31-14-30-20)19(12-26)24(28-23(18)27-17-7-8-17)29-13-15-4-2-1-3-5-15/h1-6,9-10,17H,7-8,13-14H2,(H,27,28).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile?
4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile has a molecular weight of 410.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile is sourced from PubChem (CID 10201616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).