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

C25H27N3O3 — CID 22058191

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc4occc4c3)n(CC3CCCC(CN)C3)c(=O)c2c1
InChIInChI=1S/C25H27N3O3/c1-30-20-6-7-22-21(13-20)25(29)28(15-17-4-2-3-16(11-17)14-26)24(27-22)19-5-8-23-18(12-19)9-10-31-23/h5-10,12-13,16-17H,2-4,11,14-15,26H2,1H3
InChIKeyCFYLZSMQTFWODB-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.58
Rot. Bonds5

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

3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one (PubChem CID 22058191) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one
PubChem CID22058191
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc4occc4c3)n(CC3CCCC(CN)C3)c(=O)c2c1
InChIInChI=1S/C25H27N3O3/c1-30-20-6-7-22-21(13-20)25(29)28(15-17-4-2-3-16(11-17)14-26)24(27-22)19-5-8-23-18(12-19)9-10-31-23/h5-10,12-13,16-17H,2-4,11,14-15,26H2,1H3
InChIKeyCFYLZSMQTFWODB-UHFFFAOYSA-N
XLogP4.58
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 17757102
CID 17757102
CID 17757314
CID 17757314
CID 1839665
CID 1839665
CID 3710468
CID 3710468
CID 156653471
CID 156653471
CID 156653483
CID 156653483
CID 156653487
CID 156653487
CID 17757106
CID 17757106
CID 118710503
CID 118710503
CID 135999571
CID 135999571
CID 135760803
CID 135760803
CID 46097795
CID 46097795

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one (CID 22058191) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one is COc1ccc2nc(-c3ccc4occc4c3)n(CC3CCCC(CN)C3)c(=O)c2c1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one?
The InChIKey is CFYLZSMQTFWODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-30-20-6-7-22-21(13-20)25(29)28(15-17-4-2-3-16(11-17)14-26)24(27-22)19-5-8-23-18(12-19)9-10-31-23/h5-10,12-13,16-17H,2-4,11,14-15,26H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one has a molecular weight of 417.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methoxyquinazolin-4-one is sourced from PubChem (CID 22058191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).