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

C16H24ClN3O — CID 19919322

IUPAC10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
SMILESCCCN(CCC)C1Cc2cccc3[nH]c(=O)n(c23)C1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-3-8-18(9-4-2)13-10-12-6-5-7-14-15(12)19(11-13)16(20)17-14;/h5-7,13H,3-4,8-11H2,1-2H3,(H,17,20);1H
InChIKeyWOIHACHAZHAFRL-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.80
Rot. Bonds5

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

10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride (PubChem CID 19919322) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride.

Molecular Properties

Compound Name10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
PubChem CID19919322
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride
SMILESCCCN(CCC)C1Cc2cccc3[nH]c(=O)n(c23)C1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-3-8-18(9-4-2)13-10-12-6-5-7-14-15(12)19(11-13)16(20)17-14;/h5-7,13H,3-4,8-11H2,1-2H3,(H,17,20);1H
InChIKeyWOIHACHAZHAFRL-UHFFFAOYSA-N
XLogP2.80
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
The IUPAC name of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride (CID 19919322) is 10-(dipropylamino)-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)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
The canonical SMILES for 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride is CCCN(CCC)C1Cc2cccc3[nH]c(=O)n(c23)C1.Cl.
What is the InChIKey of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
The InChIKey is WOIHACHAZHAFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.ClH/c1-3-8-18(9-4-2)13-10-12-6-5-7-14-15(12)19(11-13)16(20)17-14;/h5-7,13H,3-4,8-11H2,1-2H3,(H,17,20);1H.
What are the key properties of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride?
10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;hydrochloride is sourced from PubChem (CID 19919322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).