4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile

C22H32N6O — CID 142217374

IUPAC4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile
SMILESCCCC(=O)N1CCN(CC23CC2c2cnc(C#N)nc2N3CC(C)(C)C)CC1
InChIInChI=1S/C22H32N6O/c1-5-6-19(29)27-9-7-26(8-10-27)15-22-11-17(22)16-13-24-18(12-23)25-20(16)28(22)14-21(2,3)4/h13,17H,5-11,14-15H2,1-4H3
InChIKeyONBAJFZYXPXZIB-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.38
Rot. Bonds5

About 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile

4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile (PubChem CID 142217374) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile.

Molecular Properties

Compound Name4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile
PubChem CID142217374
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile
SMILESCCCC(=O)N1CCN(CC23CC2c2cnc(C#N)nc2N3CC(C)(C)C)CC1
InChIInChI=1S/C22H32N6O/c1-5-6-19(29)27-9-7-26(8-10-27)15-22-11-17(22)16-13-24-18(12-23)25-20(16)28(22)14-21(2,3)4/h13,17H,5-11,14-15H2,1-4H3
InChIKeyONBAJFZYXPXZIB-UHFFFAOYSA-N
XLogP2.38
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile with MolForge

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Related Compounds

(6S)-10-(cyclopropylmethyl)-1-methyl-4-(5-propylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97118902
9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97153711
4-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyrimidine-2-carbonitrile
CID 176685196
2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078657
4-[4-(1-Isobutyrylpiperidin-4-yl)piperazin-1-yl]-5-propylpyrimidine
CID 50961029
2-[2-(Dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70733988
9-(5-Ethyl-2-methylpyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70783267
7-(2,2-Dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 71052222
3-Methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butane-1,2-dione
CID 155739649
1-[4-[2-(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 155739774
1-[4-[4-[2-(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 155740178
1-[4-[2-(3-Butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 155740329

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile?
The IUPAC name of 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile (CID 142217374) is 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile.
What is the SMILES notation for 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile?
The canonical SMILES for 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile is CCCC(=O)N1CCN(CC23CC2c2cnc(C#N)nc2N3CC(C)(C)C)CC1.
What is the InChIKey of 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile?
The InChIKey is ONBAJFZYXPXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-5-6-19(29)27-9-7-26(8-10-27)15-22-11-17(22)16-13-24-18(12-23)25-20(16)28(22)14-21(2,3)4/h13,17H,5-11,14-15H2,1-4H3.
What are the key properties of 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile?
4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile has a molecular weight of 396.54 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile is sourced from PubChem (CID 142217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).