(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride

C22H32ClN3O — CID 166625349

IUPAC(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride
SMILESCOc1cc2[nH]c1/C=N\CC/C=C/CCCCCCCCc1ccc-2[nH]1.Cl
InChIInChI=1S/C22H31N3O.ClH/c1-26-22-16-20-19-14-13-18(24-19)12-10-8-6-4-2-3-5-7-9-11-15-23-17-21(22)25-20;/h7,9,13-14,16-17,24-25H,2-6,8,10-12,15H2,1H3;1H/b9-7+,23-17-;
InChIKeyBSJFFJDPOIAACT-RDBOURLUSA-N
MW389.97 g/mol
LogP6.09
Rot. Bonds1

About (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride

(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride (PubChem CID 166625349) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride.

Molecular Properties

Compound Name(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride
PubChem CID166625349
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC Name(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride
SMILESCOc1cc2[nH]c1/C=N\CC/C=C/CCCCCCCCc1ccc-2[nH]1.Cl
InChIInChI=1S/C22H31N3O.ClH/c1-26-22-16-20-19-14-13-18(24-19)12-10-8-6-4-2-3-5-7-9-11-15-23-17-21(22)25-20;/h7,9,13-14,16-17,24-25H,2-6,8,10-12,15H2,1H3;1H/b9-7+,23-17-;
InChIKeyBSJFFJDPOIAACT-RDBOURLUSA-N
XLogP6.09
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 56.09
H-Bond Donors ≤ 52
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 (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride?
The IUPAC name of (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride (CID 166625349) is (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride.
What is the SMILES notation for (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride?
The canonical SMILES for (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride is COc1cc2[nH]c1/C=N\CC/C=C/CCCCCCCCc1ccc-2[nH]1.Cl.
What is the InChIKey of (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride?
The InChIKey is BSJFFJDPOIAACT-RDBOURLUSA-N. The full InChI is InChI=1S/C22H31N3O.ClH/c1-26-22-16-20-19-14-13-18(24-19)12-10-8-6-4-2-3-5-7-9-11-15-23-17-21(22)25-20;/h7,9,13-14,16-17,24-25H,2-6,8,10-12,15H2,1H3;1H/b9-7+,23-17-;.
What are the key properties of (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride?
(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride has a molecular weight of 389.97 g/mol, XLogP of 6.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride is sourced from PubChem (CID 166625349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).