3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one

C23H27N3O2 — CID 142655013

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CC2CCCC(CN)C2)cc1
InChIInChI=1S/C23H27N3O2/c1-28-19-11-9-18(10-12-19)22-25-21-8-3-2-7-20(21)23(27)26(22)15-17-6-4-5-16(13-17)14-24/h2-3,7-12,16-17H,4-6,13-15,24H2,1H3
InChIKeyQNNQPCJDHFSOLZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.84
Rot. Bonds5

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one

3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 142655013) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID142655013
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CC2CCCC(CN)C2)cc1
InChIInChI=1S/C23H27N3O2/c1-28-19-11-9-18(10-12-19)22-25-21-8-3-2-7-20(21)23(27)26(22)15-17-6-4-5-16(13-17)14-24/h2-3,7-12,16-17H,4-6,13-15,24H2,1H3
InChIKeyQNNQPCJDHFSOLZ-UHFFFAOYSA-N
XLogP3.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.84
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-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one (CID 142655013) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CC2CCCC(CN)C2)cc1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is QNNQPCJDHFSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-28-19-11-9-18(10-12-19)22-25-21-8-3-2-7-20(21)23(27)26(22)15-17-6-4-5-16(13-17)14-24/h2-3,7-12,16-17H,4-6,13-15,24H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.84, 5 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-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 142655013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).