(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene

C26H30BrNO — CID 10789791

IUPAC(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@@]23CC[C@]1(C)CN3c1cccc(Br)c1
InChIInChI=1S/C26H30BrNO/c1-4-6-23-24-11-9-18-15-21(29-3)10-12-22(18)26(24)14-13-25(23,2)17-28(26)20-8-5-7-19(27)16-20/h4-5,7-8,10,12,15-16,23-24H,1,6,9,11,13-14,17H2,2-3H3/t23-,24-,25+,26-/m0/s1
InChIKeyHUKQASHSKBHUTF-SSUZURRFSA-N
MW452.44 g/mol
LogP6.73
Rot. Bonds4

About (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene

(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene (PubChem CID 10789791) has the molecular formula C26H30BrNO and a molecular weight of 452.44 g/mol. Its IUPAC name is (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene
PubChem CID10789791
Molecular FormulaC26H30BrNO
Molecular Weight452.44 g/mol
Exact Mass451.15
IUPAC Name(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@@]23CC[C@]1(C)CN3c1cccc(Br)c1
InChIInChI=1S/C26H30BrNO/c1-4-6-23-24-11-9-18-15-21(29-3)10-12-22(18)26(24)14-13-25(23,2)17-28(26)20-8-5-7-19(27)16-20/h4-5,7-8,10,12,15-16,23-24H,1,6,9,11,13-14,17H2,2-3H3/t23-,24-,25+,26-/m0/s1
InChIKeyHUKQASHSKBHUTF-SSUZURRFSA-N
XLogP6.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10382650
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
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(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
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2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
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7-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;hydrochloride
CID 19889857
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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene?
The IUPAC name of (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene (CID 10789791) is (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene?
The canonical SMILES for (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene is C=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@@]23CC[C@]1(C)CN3c1cccc(Br)c1.
What is the InChIKey of (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene?
The InChIKey is HUKQASHSKBHUTF-SSUZURRFSA-N. The full InChI is InChI=1S/C26H30BrNO/c1-4-6-23-24-11-9-18-15-21(29-3)10-12-22(18)26(24)14-13-25(23,2)17-28(26)20-8-5-7-19(27)16-20/h4-5,7-8,10,12,15-16,23-24H,1,6,9,11,13-14,17H2,2-3H3/t23-,24-,25+,26-/m0/s1.
What are the key properties of (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene?
(1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene has a molecular weight of 452.44 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,12S)-14-(3-bromophenyl)-5-methoxy-12-methyl-11-prop-2-enyl-14-azatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene is sourced from PubChem (CID 10789791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).