3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one

C26H26ClN3O — CID 70109487

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3cccc4ccccc34)nc3ccc(Cl)cc3c2=O)C1
InChIInChI=1S/C26H26ClN3O/c27-20-11-12-24-23(14-20)26(31)30(16-18-6-3-5-17(13-18)15-28)25(29-24)22-10-4-8-19-7-1-2-9-21(19)22/h1-2,4,7-12,14,17-18H,3,5-6,13,15-16,28H2
InChIKeyPAVNQPOLYXXNIQ-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.64
Rot. Bonds4

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one

3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one (PubChem CID 70109487) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one
PubChem CID70109487
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3cccc4ccccc34)nc3ccc(Cl)cc3c2=O)C1
InChIInChI=1S/C26H26ClN3O/c27-20-11-12-24-23(14-20)26(31)30(16-18-6-3-5-17(13-18)15-28)25(29-24)22-10-4-8-19-7-1-2-9-21(19)22/h1-2,4,7-12,14,17-18H,3,5-6,13,15-16,28H2
InChIKeyPAVNQPOLYXXNIQ-UHFFFAOYSA-N
XLogP5.64
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one
CID 142655017
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one
CID 22058136
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one
CID 22058167
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 142655013
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one
CID 22058157
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)-6-methylquinazolin-4-one
CID 22058118
6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 23631195
6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
CID 143174834
3-(2-aminoethyl)-2,6-dichloroquinazolin-4-one
CID 117264077
3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
CID 143175175
[1-(cyclohexylmethyl)-2-naphthalen-1-ylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 155598851
3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
CID 143175091

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one (CID 70109487) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one is NCC1CCCC(Cn2c(-c3cccc4ccccc34)nc3ccc(Cl)cc3c2=O)C1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one?
The InChIKey is PAVNQPOLYXXNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c27-20-11-12-24-23(14-20)26(31)30(16-18-6-3-5-17(13-18)15-28)25(29-24)22-10-4-8-19-7-1-2-9-21(19)22/h1-2,4,7-12,14,17-18H,3,5-6,13,15-16,28H2.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one has a molecular weight of 431.97 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one is sourced from PubChem (CID 70109487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).