3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride

C17H19ClN2 — CID 163322111

IUPAC3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride
SMILESCl.[2H]C1([2H])NCC2c3ccccc3Cc3ccccc3N2C1([2H])[2H]
InChIInChI=1S/C17H18N2.ClH/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19;/h1-8,17-18H,9-12H2;1H/i9D2,10D2;
InChIKeyKVJGBZBVKLKGRN-PQDNHERISA-N
MW290.83 g/mol
LogP3.16
Rot. Bonds

About 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride

3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride (PubChem CID 163322111) has the molecular formula C17H19ClN2 and a molecular weight of 290.83 g/mol. Its IUPAC name is 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride.

Molecular Properties

Compound Name3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride
PubChem CID163322111
Molecular FormulaC17H19ClN2
Molecular Weight290.83 g/mol
Exact Mass290.15
IUPAC Name3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride
SMILESCl.[2H]C1([2H])NCC2c3ccccc3Cc3ccccc3N2C1([2H])[2H]
InChIInChI=1S/C17H18N2.ClH/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19;/h1-8,17-18H,9-12H2;1H/i9D2,10D2;
InChIKeyKVJGBZBVKLKGRN-PQDNHERISA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride with MolForge

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Related Compounds

3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 45359026
2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-amine
CID 21420493
2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 15506421
2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-4-amine
CID 70637797
2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 10467350
(6R)-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrochloride
CID 15629773
N-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-amine
CID 70636802
5-(tritritiomethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 10445853
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
CID 3241
(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 57197565
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475
2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile
CID 70637798

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride?
The IUPAC name of 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride (CID 163322111) is 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride.
What is the SMILES notation for 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride?
The canonical SMILES for 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride is Cl.[2H]C1([2H])NCC2c3ccccc3Cc3ccccc3N2C1([2H])[2H].
What is the InChIKey of 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride?
The InChIKey is KVJGBZBVKLKGRN-PQDNHERISA-N. The full InChI is InChI=1S/C17H18N2.ClH/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19;/h1-8,17-18H,9-12H2;1H/i9D2,10D2;.
What are the key properties of 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride?
3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride has a molecular weight of 290.83 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetradeuterio-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride is sourced from PubChem (CID 163322111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).