3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one

C25H27N3O2 — CID 70108740

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
SMILESCc1ccc2nc(-c3ccc4occc4c3)n(CC3CCCC(CN)C3)c(=O)c2c1
InChIInChI=1S/C25H27N3O2/c1-16-5-7-22-21(11-16)25(29)28(15-18-4-2-3-17(12-18)14-26)24(27-22)20-6-8-23-19(13-20)9-10-30-23/h5-11,13,17-18H,2-4,12,14-15,26H2,1H3
InChIKeyAFKLUTPBNGRKQX-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.88
Rot. Bonds4

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one

3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one (PubChem CID 70108740) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
PubChem CID70108740
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
SMILESCc1ccc2nc(-c3ccc4occc4c3)n(CC3CCCC(CN)C3)c(=O)c2c1
InChIInChI=1S/C25H27N3O2/c1-16-5-7-22-21(11-16)25(29)28(15-18-4-2-3-17(12-18)14-26)24(27-22)20-6-8-23-19(13-20)9-10-30-23/h5-11,13,17-18H,2-4,12,14-15,26H2,1H3
InChIKeyAFKLUTPBNGRKQX-UHFFFAOYSA-N
XLogP4.88
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one (CID 70108740) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one is Cc1ccc2nc(-c3ccc4occc4c3)n(CC3CCCC(CN)C3)c(=O)c2c1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
The InChIKey is AFKLUTPBNGRKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-5-7-22-21(11-16)25(29)28(15-18-4-2-3-17(12-18)14-26)24(27-22)20-6-8-23-19(13-20)9-10-30-23/h5-11,13,17-18H,2-4,12,14-15,26H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one has a molecular weight of 401.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one is sourced from PubChem (CID 70108740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).