3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one

C21H32N4O — CID 166046834

IUPAC3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(C)cc2c(=O)n1CC)N1CCCN[C@@H](C)C1
InChIInChI=1S/C21H32N4O/c1-5-8-19(24-12-7-11-22-16(4)14-24)20-23-18-10-9-15(3)13-17(18)21(26)25(20)6-2/h9-10,13,16,19,22H,5-8,11-12,14H2,1-4H3/t16-,19-/m0/s1
InChIKeyQAXRCSYWSWEQQI-LPHOPBHVSA-N
MW356.51 g/mol
LogP3.25
Rot. Bonds5

About 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one

3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one (PubChem CID 166046834) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
PubChem CID166046834
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(C)cc2c(=O)n1CC)N1CCCN[C@@H](C)C1
InChIInChI=1S/C21H32N4O/c1-5-8-19(24-12-7-11-22-16(4)14-24)20-23-18-10-9-15(3)13-17(18)21(26)25(20)6-2/h9-10,13,16,19,22H,5-8,11-12,14H2,1-4H3/t16-,19-/m0/s1
InChIKeyQAXRCSYWSWEQQI-LPHOPBHVSA-N
XLogP3.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6,7-dichloro-3-ethyl-2-[1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 156783752
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 148687813
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
3-ethyl-6,7-dimethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 166046837
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]boronic acid
CID 156721359
3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
CID 166046807
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one (CID 166046834) is 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one is CCC[C@@H](c1nc2ccc(C)cc2c(=O)n1CC)N1CCCN[C@@H](C)C1.
What is the InChIKey of 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
The InChIKey is QAXRCSYWSWEQQI-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H32N4O/c1-5-8-19(24-12-7-11-22-16(4)14-24)20-23-18-10-9-15(3)13-17(18)21(26)25(20)6-2/h9-10,13,16,19,22H,5-8,11-12,14H2,1-4H3/t16-,19-/m0/s1.
What are the key properties of 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one has a molecular weight of 356.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 166046834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).