(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide

C20H28BrNO — CID 6917043

IUPAC(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
SMILESBr.C/C=C/CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27NO.BrH/c1-2-3-11-21-12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20;/h2-3,7-8,14,17,19,22H,4-6,9-13H2,1H3;1H/b3-2+;/t17-,19-,20-;/m0./s1
InChIKeyGIDHETAVKZYKOZ-ZCBRIKAGSA-N
MW378.35 g/mol
LogP4.60
Rot. Bonds2

About (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide

(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide (PubChem CID 6917043) has the molecular formula C20H28BrNO and a molecular weight of 378.35 g/mol. Its IUPAC name is (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide.

Molecular Properties

Compound Name(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
PubChem CID6917043
Molecular FormulaC20H28BrNO
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC Name(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
SMILESBr.C/C=C/CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27NO.BrH/c1-2-3-11-21-12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20;/h2-3,7-8,14,17,19,22H,4-6,9-13H2,1H3;1H/b3-2+;/t17-,19-,20-;/m0./s1
InChIKeyGIDHETAVKZYKOZ-ZCBRIKAGSA-N
XLogP4.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide with MolForge

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Related Compounds

(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177917
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 22525236
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(2R,3S)-2,3-dihydroxybutanedioic acid;(1S,9S,10S)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6604125
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 6916727
(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177921
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1R,9R,10R)-17-[2-(2-hydroxyethoxy)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 5486109

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
The IUPAC name of (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide (CID 6917043) is (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide.
What is the SMILES notation for (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
The canonical SMILES for (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide is Br.C/C=C/CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
The InChIKey is GIDHETAVKZYKOZ-ZCBRIKAGSA-N. The full InChI is InChI=1S/C20H27NO.BrH/c1-2-3-11-21-12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20;/h2-3,7-8,14,17,19,22H,4-6,9-13H2,1H3;1H/b3-2+;/t17-,19-,20-;/m0./s1.
What are the key properties of (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide has a molecular weight of 378.35 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide is sourced from PubChem (CID 6917043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).