3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile

C28H35N5O2 — CID 123946140

IUPAC3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile
SMILESCCCN1CCCN(c2ccc3nc(-c4cccc(C#N)c4)n(CC(C)(C)CO)c(=O)c3c2)CC1
InChIInChI=1S/C28H35N5O2/c1-4-11-31-12-6-13-32(15-14-31)23-9-10-25-24(17-23)27(35)33(19-28(2,3)20-34)26(30-25)22-8-5-7-21(16-22)18-29/h5,7-10,16-17,34H,4,6,11-15,19-20H2,1-3H3
InChIKeyXEKKPXMLIYNLHR-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.88
Rot. Bonds7

About 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile

3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile (PubChem CID 123946140) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile
PubChem CID123946140
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile
SMILESCCCN1CCCN(c2ccc3nc(-c4cccc(C#N)c4)n(CC(C)(C)CO)c(=O)c3c2)CC1
InChIInChI=1S/C28H35N5O2/c1-4-11-31-12-6-13-32(15-14-31)23-9-10-25-24(17-23)27(35)33(19-28(2,3)20-34)26(30-25)22-8-5-7-21(16-22)18-29/h5,7-10,16-17,34H,4,6,11-15,19-20H2,1-3H3
InChIKeyXEKKPXMLIYNLHR-UHFFFAOYSA-N
XLogP3.88
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 59518941
N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane
CID 158002337
3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile
CID 90463890
2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518979
3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 172878056
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-ol
CID 55055417
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
CID 81276553
3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 112593670

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile (CID 123946140) is 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile is CCCN1CCCN(c2ccc3nc(-c4cccc(C#N)c4)n(CC(C)(C)CO)c(=O)c3c2)CC1.
What is the InChIKey of 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile?
The InChIKey is XEKKPXMLIYNLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-4-11-31-12-6-13-32(15-14-31)23-9-10-25-24(17-23)27(35)33(19-28(2,3)20-34)26(30-25)22-8-5-7-21(16-22)18-29/h5,7-10,16-17,34H,4,6,11-15,19-20H2,1-3H3.
What are the key properties of 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile?
3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile has a molecular weight of 473.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile is sourced from PubChem (CID 123946140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).