(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C22H30N2 — CID 15951437

IUPAC(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(C)c1nnc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C22H30N2/c1-20(2)17-4-5-21(20,3)19-16(17)9-18(23-24-19)22-10-13-6-14(11-22)8-15(7-13)12-22/h9,13-15,17H,4-8,10-12H2,1-3H3/t13?,14?,15?,17-,21+,22?/m0/s1
InChIKeyQOFIEUXOCUYNLH-PYXMFCOJSA-N
MW322.50 g/mol
LogP5.12
Rot. Bonds1

About (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 15951437) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID15951437
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(C)c1nnc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C22H30N2/c1-20(2)17-4-5-21(20,3)19-16(17)9-18(23-24-19)22-10-13-6-14(11-22)8-15(7-13)12-22/h9,13-15,17H,4-8,10-12H2,1-3H3/t13?,14?,15?,17-,21+,22?/m0/s1
InChIKeyQOFIEUXOCUYNLH-PYXMFCOJSA-N
XLogP5.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,8R)-5-(cyclopentylmethyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 69063303
(1S,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 98550750
3-(1-adamantyl)-5,6,7,8-tetrahydrocinnoline
CID 15950548
bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide
CID 10919688
(1R,11S)-1,14,14-trimethyl-3,5,6,7,8-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,6,9-tetraene
CID 10680927
(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 10565312
(1R,8S)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
CID 40559232
(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 91028007
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
1-[3-(1-adamantyl)-5-methylphenyl]adamantane
CID 178165770
2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol
CID 102481368
3-(1-adamantyl)-5,5,7,7-tetramethylfuro[3,4-e][1,2,4]triazine
CID 12720232

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 15951437) is (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(C)c1nnc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is QOFIEUXOCUYNLH-PYXMFCOJSA-N. The full InChI is InChI=1S/C22H30N2/c1-20(2)17-4-5-21(20,3)19-16(17)9-18(23-24-19)22-10-13-6-14(11-22)8-15(7-13)12-22/h9,13-15,17H,4-8,10-12H2,1-3H3/t13?,14?,15?,17-,21+,22?/m0/s1.
What are the key properties of (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 322.50 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 15951437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).