(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride

C15H22Cl2N2 — CID 172765644

IUPAC(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride
SMILESCl.Cl.c1cc2c3c(c1)[C@@H]1CCNC[C@@H]1CN3CCC2
InChIInChI=1S/C15H20N2.2ClH/c1-3-11-4-2-8-17-10-12-9-16-7-6-13(12)14(5-1)15(11)17;;/h1,3,5,12-13,16H,2,4,6-10H2;2*1H/t12-,13-;;/m1../s1
InChIKeyMGSHCAPVXTXEHG-SNFSYSBXSA-N
MW301.26 g/mol
LogP2.99
Rot. Bonds

About (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride

(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride (PubChem CID 172765644) has the molecular formula C15H22Cl2N2 and a molecular weight of 301.26 g/mol. Its IUPAC name is (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride.

Molecular Properties

Compound Name(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride
PubChem CID172765644
Molecular FormulaC15H22Cl2N2
Molecular Weight301.26 g/mol
Exact Mass300.12
IUPAC Name(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride
SMILESCl.Cl.c1cc2c3c(c1)[C@@H]1CCNC[C@@H]1CN3CCC2
InChIInChI=1S/C15H20N2.2ClH/c1-3-11-4-2-8-17-10-12-9-16-7-6-13(12)14(5-1)15(11)17;;/h1,3,5,12-13,16H,2,4,6-10H2;2*1H/t12-,13-;;/m1../s1
InChIKeyMGSHCAPVXTXEHG-SNFSYSBXSA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

10,14-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-triene
CID 162018965
(12S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 132502238
(2R,8S)-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene
CID 86593178
(8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 10149473
(2S,8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 16736934
(10S,14S)-7-(2,3-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-triene
CID 23518399
(11R,16S)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20576995
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
CID 90724531
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 54260071
N-(2,3-dimethylphenyl)-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-trien-15-amine
CID 142156168
(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride
CID 131724527
4-cyclobutyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364424

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride?
The IUPAC name of (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride (CID 172765644) is (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride.
What is the SMILES notation for (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride?
The canonical SMILES for (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride is Cl.Cl.c1cc2c3c(c1)[C@@H]1CCNC[C@@H]1CN3CCC2.
What is the InChIKey of (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride?
The InChIKey is MGSHCAPVXTXEHG-SNFSYSBXSA-N. The full InChI is InChI=1S/C15H20N2.2ClH/c1-3-11-4-2-8-17-10-12-9-16-7-6-13(12)14(5-1)15(11)17;;/h1,3,5,12-13,16H,2,4,6-10H2;2*1H/t12-,13-;;/m1../s1.
What are the key properties of (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride?
(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride has a molecular weight of 301.26 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride is sourced from PubChem (CID 172765644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).