10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride

C17H26ClN3O — CID 19919391

IUPAC10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
SMILESCCCN(CCC)C1Cn2c(=O)[nH]c3cccc(c32)C1C.Cl
InChIInChI=1S/C17H25N3O.ClH/c1-4-9-19(10-5-2)15-11-20-16-13(12(15)3)7-6-8-14(16)18-17(20)21;/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,18,21);1H
InChIKeyQPJIFUUYUIWDCH-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.36
Rot. Bonds5

About 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride

10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride (PubChem CID 19919391) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride.

Molecular Properties

Compound Name10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
PubChem CID19919391
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
SMILESCCCN(CCC)C1Cn2c(=O)[nH]c3cccc(c32)C1C.Cl
InChIInChI=1S/C17H25N3O.ClH/c1-4-9-19(10-5-2)15-11-20-16-13(12(15)3)7-6-8-14(16)18-17(20)21;/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,18,21);1H
InChIKeyQPJIFUUYUIWDCH-UHFFFAOYSA-N
XLogP3.36
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
The IUPAC name of 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride (CID 19919391) is 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride.
What is the SMILES notation for 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
The canonical SMILES for 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride is CCCN(CCC)C1Cn2c(=O)[nH]c3cccc(c32)C1C.Cl.
What is the InChIKey of 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
The InChIKey is QPJIFUUYUIWDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.ClH/c1-4-9-19(10-5-2)15-11-20-16-13(12(15)3)7-6-8-14(16)18-17(20)21;/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,18,21);1H.
What are the key properties of 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride has a molecular weight of 323.87 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(dipropylamino)-9-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride is sourced from PubChem (CID 19919391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).