1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile

C22H17N5O3 — CID 122189026

IUPAC1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(C)cc3)n3ccc(C#N)cc23)n1
InChIInChI=1S/C22H17N5O3/c1-13-4-6-15(7-5-13)19(28)18-11-16(17-10-14(12-23)8-9-27(17)18)20-24-21(29-2)26-22(25-20)30-3/h4-11H,1-3H3
InChIKeyLSINMPKYQDIBDC-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.22
Rot. Bonds5

About 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile

1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile (PubChem CID 122189026) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile.

Molecular Properties

Compound Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile
PubChem CID122189026
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(C)cc3)n3ccc(C#N)cc23)n1
InChIInChI=1S/C22H17N5O3/c1-13-4-6-15(7-5-13)19(28)18-11-16(17-10-14(12-23)8-9-27(17)18)20-24-21(29-2)26-22(25-20)30-3/h4-11H,1-3H3
InChIKeyLSINMPKYQDIBDC-UHFFFAOYSA-N
XLogP3.22
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile?
The IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile (CID 122189026) is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile.
What is the SMILES notation for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile?
The canonical SMILES for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile is COc1nc(OC)nc(-c2cc(C(=O)c3ccc(C)cc3)n3ccc(C#N)cc23)n1.
What is the InChIKey of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile?
The InChIKey is LSINMPKYQDIBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-13-4-6-15(7-5-13)19(28)18-11-16(17-10-14(12-23)8-9-27(17)18)20-24-21(29-2)26-22(25-20)30-3/h4-11H,1-3H3.
What are the key properties of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile?
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile has a molecular weight of 399.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methylbenzoyl)indolizine-7-carbonitrile is sourced from PubChem (CID 122189026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).