4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile

C23H26N6O — CID 138374353

IUPAC4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile
SMILESCc1cc(C2NNC3CC4NC(=O)N(Cc5ccc(C#N)cc5)CC4CC32)ccn1
InChIInChI=1S/C23H26N6O/c1-14-8-17(6-7-25-14)22-19-9-18-13-29(12-16-4-2-15(11-24)3-5-16)23(30)26-20(18)10-21(19)27-28-22/h2-8,18-22,27-28H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyYTDROCLVTSZDCV-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.40
Rot. Bonds3

About 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile

4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile (PubChem CID 138374353) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile
PubChem CID138374353
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile
SMILESCc1cc(C2NNC3CC4NC(=O)N(Cc5ccc(C#N)cc5)CC4CC32)ccn1
InChIInChI=1S/C23H26N6O/c1-14-8-17(6-7-25-14)22-19-9-18-13-29(12-16-4-2-15(11-24)3-5-16)23(30)26-20(18)10-21(19)27-28-22/h2-8,18-22,27-28H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyYTDROCLVTSZDCV-UHFFFAOYSA-N
XLogP2.40
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile (CID 138374353) is 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile is Cc1cc(C2NNC3CC4NC(=O)N(Cc5ccc(C#N)cc5)CC4CC32)ccn1.
What is the InChIKey of 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile?
The InChIKey is YTDROCLVTSZDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-14-8-17(6-7-25-14)22-19-9-18-13-29(12-16-4-2-15(11-24)3-5-16)23(30)26-20(18)10-21(19)27-28-22/h2-8,18-22,27-28H,9-10,12-13H2,1H3,(H,26,30).
What are the key properties of 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile?
4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile has a molecular weight of 402.50 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 138374353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).