4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C23H24N6O2 — CID 155532908

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H24N6O2/c24-12-17-18-3-1-2-6-29(18)22-21(17)25-14-26-23(22)28-9-7-27(8-10-28)13-16-4-5-19-20(11-16)31-15-30-19/h4-5,11,14H,1-3,6-10,13,15H2
InChIKeyZHORVTCTYNRDGE-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.69
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 155532908) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID155532908
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H24N6O2/c24-12-17-18-3-1-2-6-29(18)22-21(17)25-14-26-23(22)28-9-7-27(8-10-28)13-16-4-5-19-20(11-16)31-15-30-19/h4-5,11,14H,1-3,6-10,13,15H2
InChIKeyZHORVTCTYNRDGE-UHFFFAOYSA-N
XLogP2.69
TPSA79.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 155532908) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is ZHORVTCTYNRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-12-17-18-3-1-2-6-29(18)22-21(17)25-14-26-23(22)28-9-7-27(8-10-28)13-16-4-5-19-20(11-16)31-15-30-19/h4-5,11,14H,1-3,6-10,13,15H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 155532908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).