3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C27H30N4O — CID 126303608

IUPAC3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCC[C@@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C27H30N4O/c1-3-19(2)30-18-21(22-13-8-10-16-25(22)30)17-28-31-26(20-11-5-4-6-12-20)29-24-15-9-7-14-23(24)27(31)32/h7-10,13-20H,3-6,11-12H2,1-2H3/t19-/m1/s1
InChIKeyWQPYAZWSKAFYEN-LJQANCHMSA-N
MW426.56 g/mol
LogP6.25
Rot. Bonds5

About 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126303608) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126303608
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCC[C@@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C27H30N4O/c1-3-19(2)30-18-21(22-13-8-10-16-25(22)30)17-28-31-26(20-11-5-4-6-12-20)29-24-15-9-7-14-23(24)27(31)32/h7-10,13-20H,3-6,11-12H2,1-2H3/t19-/m1/s1
InChIKeyWQPYAZWSKAFYEN-LJQANCHMSA-N
XLogP6.25
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126314089
3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126313374
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306389
2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302076
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126289077
2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126302856
2-cyclohexyl-3-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126312948
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126320805
3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285795
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292444

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126303608) is 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is CC[C@@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21.
What is the InChIKey of 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is WQPYAZWSKAFYEN-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N4O/c1-3-19(2)30-18-21(22-13-8-10-16-25(22)30)17-28-31-26(20-11-5-4-6-12-20)29-24-15-9-7-14-23(24)27(31)32/h7-10,13-20H,3-6,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 426.56 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126303608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).