(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

C15H19N3O — CID 6612098

IUPAC(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
SMILESCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C15H19N3O/c1-12-2-4-13(5-3-12)14(19)15-6-16-9-17(7-15)11-18(8-15)10-16/h2-5H,6-11H2,1H3
InChIKeyNAAKDSCNVTWYOG-UHFFFAOYSA-N
MW257.34 g/mol
LogP0.98
Rot. Bonds2

About (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone (PubChem CID 6612098) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
PubChem CID6612098
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
SMILESCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C15H19N3O/c1-12-2-4-13(5-3-12)14(19)15-6-16-9-17(7-15)11-18(8-15)10-16/h2-5H,6-11H2,1H3
InChIKeyNAAKDSCNVTWYOG-UHFFFAOYSA-N
XLogP0.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylazetidin-3-yl)-(4-methylphenyl)methanone
CID 131000770
(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone
CID 79998419
1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde
CID 91452015
4-methylbenzoyl chloride
CID 13405
[1-(aminomethyl)cyclopropyl]-(4-methylphenyl)methanone
CID 116601146
(1-methoxycyclopentyl)-(4-methylphenyl)methanone
CID 104610071
(4-methylphenyl)-(3-methylpiperidin-3-yl)methanone
CID 116569340
1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121451774
CID 66993192
CID 66993192
[1-(aminomethyl)cyclohexyl]-(4-methylphenyl)methanone
CID 116600553
indigane;4-methylbenzoic acid
CID 173230327
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The IUPAC name of (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone (CID 6612098) is (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone is Cc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1.
What is the InChIKey of (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The InChIKey is NAAKDSCNVTWYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-2-4-13(5-3-12)14(19)15-6-16-9-17(7-15)11-18(8-15)10-16/h2-5H,6-11H2,1H3.
What are the key properties of (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone has a molecular weight of 257.34 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone is sourced from PubChem (CID 6612098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).