2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide

C17H21BrN2O2 — CID 70550911

IUPAC2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide
SMILESBr.CCCN1CCc2cc(O)c(O)c3c2C1Cc1c[nH]cc1-3
InChIInChI=1S/C17H20N2O2.BrH/c1-2-4-19-5-3-10-7-14(20)17(21)16-12-9-18-8-11(12)6-13(19)15(10)16;/h7-9,13,18,20-21H,2-6H2,1H3;1H
InChIKeyTXUSCRJYZHZECZ-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.54
Rot. Bonds2

About 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide

2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide (PubChem CID 70550911) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide.

Molecular Properties

Compound Name2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide
PubChem CID70550911
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide
SMILESBr.CCCN1CCc2cc(O)c(O)c3c2C1Cc1c[nH]cc1-3
InChIInChI=1S/C17H20N2O2.BrH/c1-2-4-19-5-3-10-7-14(20)17(21)16-12-9-18-8-11(12)6-13(19)15(10)16;/h7-9,13,18,20-21H,2-6H2,1H3;1H
InChIKeyTXUSCRJYZHZECZ-UHFFFAOYSA-N
XLogP3.54
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide?
The IUPAC name of 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide (CID 70550911) is 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide.
What is the SMILES notation for 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide?
The canonical SMILES for 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide is Br.CCCN1CCc2cc(O)c(O)c3c2C1Cc1c[nH]cc1-3.
What is the InChIKey of 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide?
The InChIKey is TXUSCRJYZHZECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.BrH/c1-2-4-19-5-3-10-7-14(20)17(21)16-12-9-18-8-11(12)6-13(19)15(10)16;/h7-9,13,18,20-21H,2-6H2,1H3;1H.
What are the key properties of 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide?
2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide has a molecular weight of 365.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide is sourced from PubChem (CID 70550911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).