6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline

C21H25N3O — CID 159102364

IUPAC6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline
SMILESCc1cc2c3c(c1)[nH]c(=O)n3CCC2.Cc1ccc2c(c1)CCCN2
InChIInChI=1S/C11H12N2O.C10H13N/c1-7-5-8-3-2-4-13-10(8)9(6-7)12-11(13)14;1-8-4-5-10-9(7-8)3-2-6-11-10/h5-6H,2-4H2,1H3,(H,12,14);4-5,7,11H,2-3,6H2,1H3
InChIKeyKDLHIPLLDURVPX-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.94
Rot. Bonds

About 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline

6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline (PubChem CID 159102364) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline
PubChem CID159102364
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline
SMILESCc1cc2c3c(c1)[nH]c(=O)n3CCC2.Cc1ccc2c(c1)CCCN2
InChIInChI=1S/C11H12N2O.C10H13N/c1-7-5-8-3-2-4-13-10(8)9(6-7)12-11(13)14;1-8-4-5-10-9(7-8)3-2-6-11-10/h5-6H,2-4H2,1H3,(H,12,14);4-5,7,11H,2-3,6H2,1H3
InChIKeyKDLHIPLLDURVPX-UHFFFAOYSA-N
XLogP3.94
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

ethane;6-methyl-1,2,3,4-tetrahydroquinoline
CID 144598135
6-methyl-1,2,3,4-tetrahydroquinoline;molecular iodine
CID 159662716
6-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)-3,4-dihydro-2H-quinoline
CID 81217990
1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
CID 129077061
6-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydroquinoline
CID 63968254
ethane;7-methyl-1,2,3,4-tetrahydroquinoline
CID 142224426
6-(2,4-dimethylphenyl)-1,2,3,4-tetrahydroquinoline
CID 62502822
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776130
6-(2-fluoro-5-methylphenyl)-1,2,3,4-tetrahydroquinoline
CID 62500792
methylphosphane;1,2,3,4-tetrahydroquinolin-6-ol
CID 143733267
6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-yl)-1,3-benzoxazole
CID 43436668

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline (CID 159102364) is 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline is Cc1cc2c3c(c1)[nH]c(=O)n3CCC2.Cc1ccc2c(c1)CCCN2.
What is the InChIKey of 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is KDLHIPLLDURVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O.C10H13N/c1-7-5-8-3-2-4-13-10(8)9(6-7)12-11(13)14;1-8-4-5-10-9(7-8)3-2-6-11-10/h5-6H,2-4H2,1H3,(H,12,14);4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline?
6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 335.45 g/mol, XLogP of 3.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;6-methyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159102364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).