(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C27H29BrN2 — CID 118718011

IUPAC(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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)N1Cc1ccnc2ccccc12
InChIInChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1
InChIKeyKDFQIICGIIYXMB-GNKBHMEESA-N
MW461.45 g/mol
LogP7.40
Rot. Bonds4

About (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 118718011) has the molecular formula C27H29BrN2 and a molecular weight of 461.45 g/mol. Its IUPAC name is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID118718011
Molecular FormulaC27H29BrN2
Molecular Weight461.45 g/mol
Exact Mass460.15
IUPAC Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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)N1Cc1ccnc2ccccc12
InChIInChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1
InChIKeyKDFQIICGIIYXMB-GNKBHMEESA-N
XLogP7.40
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 118718011) is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-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)N1Cc1ccnc2ccccc12.
What is the InChIKey of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is KDFQIICGIIYXMB-GNKBHMEESA-N. The full InChI is InChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1.
What are the key properties of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 461.45 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118718011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).