1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H28N6O — CID 146389592

IUPAC1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)c(C)cc4[nH]cnc24)C3)CC1
InChIInChI=1S/C24H28N6O/c1-4-21(31)29-7-9-30(10-8-29)24-18-6-5-17(12-19(18)25-14-28-24)22-16(3)15(2)11-20-23(22)27-13-26-20/h4,11,13-14,17H,1,5-10,12H2,2-3H3,(H,26,27)
InChIKeySDHOFLBYLQEONV-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.08
Rot. Bonds3

About 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146389592) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146389592
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)c(C)cc4[nH]cnc24)C3)CC1
InChIInChI=1S/C24H28N6O/c1-4-21(31)29-7-9-30(10-8-29)24-18-6-5-17(12-19(18)25-14-28-24)22-16(3)15(2)11-20-23(22)27-13-26-20/h4,11,13-14,17H,1,5-10,12H2,2-3H3,(H,26,27)
InChIKeySDHOFLBYLQEONV-UHFFFAOYSA-N
XLogP3.08
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389296
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 176815977
1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146380172
1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167292261
1-[4-[(6R)-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139402698
1-[4-[(6R)-6-(hydroxymethyl)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139406560
ethane;5-methyl-1H-indazole;1-[4-(6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 153334181
1-[4-[2-(3-methoxypropoxy)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388540
1-[4-[(6R,7R)-7-[5-(hydroxymethyl)-2-methylphenyl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389281
1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 162769077
1-[4-[7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335828
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146389592) is 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)c(C)cc4[nH]cnc24)C3)CC1.
What is the InChIKey of 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SDHOFLBYLQEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-4-21(31)29-7-9-30(10-8-29)24-18-6-5-17(12-19(18)25-14-28-24)22-16(3)15(2)11-20-23(22)27-13-26-20/h4,11,13-14,17H,1,5-10,12H2,2-3H3,(H,26,27).
What are the key properties of 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).