2-[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]phenyl]acetonitrile

C24H28N6O — CID 138374365

IUPAC2-[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]phenyl]acetonitrile
SMILESCc1cc(C2NNC3CC4NC(=O)N(Cc5ccc(CC#N)cc5)CC4CC32)ccn1
InChIInChI=1S/C24H28N6O/c1-15-10-18(7-9-26-15)23-20-11-19-14-30(13-17-4-2-16(3-5-17)6-8-25)24(31)27-21(19)12-22(20)28-29-23/h2-5,7,9-10,19-23,28-29H,6,11-14H2,1H3,(H,27,31)
InChIKeyVSCADSFONBPDAT-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.59
Rot. Bonds4

About 2-[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]phenyl]acetonitrile

2-[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]phenyl]acetonitrile (PubChem CID 138374365) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[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]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[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]phenyl]acetonitrile
PubChem CID138374365
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[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]phenyl]acetonitrile
SMILESCc1cc(C2NNC3CC4NC(=O)N(Cc5ccc(CC#N)cc5)CC4CC32)ccn1
InChIInChI=1S/C24H28N6O/c1-15-10-18(7-9-26-15)23-20-11-19-14-30(13-17-4-2-16(3-5-17)6-8-25)24(31)27-21(19)12-22(20)28-29-23/h2-5,7,9-10,19-23,28-29H,6,11-14H2,1H3,(H,27,31)
InChIKeyVSCADSFONBPDAT-UHFFFAOYSA-N
XLogP2.59
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[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]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]phenyl]acetonitrile?
The IUPAC name of 2-[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]phenyl]acetonitrile (CID 138374365) is 2-[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]phenyl]acetonitrile.
What is the SMILES notation for 2-[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]phenyl]acetonitrile?
The canonical SMILES for 2-[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]phenyl]acetonitrile is Cc1cc(C2NNC3CC4NC(=O)N(Cc5ccc(CC#N)cc5)CC4CC32)ccn1.
What is the InChIKey of 2-[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]phenyl]acetonitrile?
The InChIKey is VSCADSFONBPDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15-10-18(7-9-26-15)23-20-11-19-14-30(13-17-4-2-16(3-5-17)6-8-25)24(31)27-21(19)12-22(20)28-29-23/h2-5,7,9-10,19-23,28-29H,6,11-14H2,1H3,(H,27,31).
What are the key properties of 2-[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]phenyl]acetonitrile?
2-[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]phenyl]acetonitrile has a molecular weight of 416.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]phenyl]acetonitrile is sourced from PubChem (CID 138374365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).