(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C22H32BrN — CID 118718026

IUPAC(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
InChIInChI=1S/C22H32BrN/c1-6-7-8-12-24-18(13-15(2)3)21-20-16(10-9-11-17(20)23)19(24)14-22(21,4)5/h9-11,18-19,21H,2,6-8,12-14H2,1,3-5H3/t18-,19-,21-/m0/s1
InChIKeyOPJZVCVVRSRNPP-ZJOUEHCJSA-N
MW390.41 g/mol
LogP6.84
Rot. Bonds6

About (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 118718026) has the molecular formula C22H32BrN and a molecular weight of 390.41 g/mol. Its IUPAC name is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID118718026
Molecular FormulaC22H32BrN
Molecular Weight390.41 g/mol
Exact Mass389.17
IUPAC Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
InChIInChI=1S/C22H32BrN/c1-6-7-8-12-24-18(13-15(2)3)21-20-16(10-9-11-17(20)23)19(24)14-22(21,4)5/h9-11,18-19,21H,2,6-8,12-14H2,1,3-5H3/t18-,19-,21-/m0/s1
InChIKeyOPJZVCVVRSRNPP-ZJOUEHCJSA-N
XLogP6.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

10-Benzyl-4-bromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 15767683
11-Bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide
CID 45264629
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 1226613
(1R,8S,10S)-3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718025
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718052
(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 1014304
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718001
5,8-Dibromo-3,3-dimethyl-9-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalene
CID 4005560
5-Bromo-3,3-dimethyl-9-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalene
CID 3323417
3-Bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86305628
5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141307686
9,10-Diallyl-11-methyl-9-azatricyclo[6,2,2,0 2,7]dodeca-2,4,6-triene
CID 5039640

Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 118718026) is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC.
What is the InChIKey of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is OPJZVCVVRSRNPP-ZJOUEHCJSA-N. The full InChI is InChI=1S/C22H32BrN/c1-6-7-8-12-24-18(13-15(2)3)21-20-16(10-9-11-17(20)23)19(24)14-22(21,4)5/h9-11,18-19,21H,2,6-8,12-14H2,1,3-5H3/t18-,19-,21-/m0/s1.
What are the key properties of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 390.41 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-pentyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118718026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).