2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

C22H22N6O2 — CID 126897129

IUPAC2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
SMILESCn1cnc2cc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)ccc2c1=O
InChIInChI=1S/C22H22N6O2/c1-26-14-24-20-11-17(2-3-18(20)22(26)29)27-5-7-28(8-6-27)21-15(12-23)10-16-13-30-9-4-19(16)25-21/h2-3,10-11,14H,4-9,13H2,1H3
InChIKeyYOFMTDYZTJLEAC-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.60
Rot. Bonds2

About 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 126897129) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID126897129
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
SMILESCn1cnc2cc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)ccc2c1=O
InChIInChI=1S/C22H22N6O2/c1-26-14-24-20-11-17(2-3-18(20)22(26)29)27-5-7-28(8-6-27)21-15(12-23)10-16-13-30-9-4-19(16)25-21/h2-3,10-11,14H,4-9,13H2,1H3
InChIKeyYOFMTDYZTJLEAC-UHFFFAOYSA-N
XLogP1.60
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile (CID 126897129) is 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile is Cn1cnc2cc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)ccc2c1=O.
What is the InChIKey of 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is YOFMTDYZTJLEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-26-14-24-20-11-17(2-3-18(20)22(26)29)27-5-7-28(8-6-27)21-15(12-23)10-16-13-30-9-4-19(16)25-21/h2-3,10-11,14H,4-9,13H2,1H3.
What are the key properties of 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 126897129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).