7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride

C27H35ClN2O2 — CID 69239349

IUPAC7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
SMILESCCN(CCCCC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)CCc1ccccc1.Cl
InChIInChI=1S/C27H34N2O2.ClH/c1-2-28(18-15-21-9-4-3-5-10-21)16-7-6-12-25(30)24-19-22-11-8-17-29-26(31)14-13-23(20-24)27(22)29;/h3-5,9-10,19-20H,2,6-8,11-18H2,1H3;1H
InChIKeyKXJGMDKYTBGXFU-UHFFFAOYSA-N
MW455.04 g/mol
LogP5.25
Rot. Bonds10

About 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride

7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride (PubChem CID 69239349) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride.

Molecular Properties

Compound Name7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
PubChem CID69239349
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC Name7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
SMILESCCN(CCCCC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)CCc1ccccc1.Cl
InChIInChI=1S/C27H34N2O2.ClH/c1-2-28(18-15-21-9-4-3-5-10-21)16-7-6-12-25(30)24-19-22-11-8-17-29-26(31)14-13-23(20-24)27(22)29;/h3-5,9-10,19-20H,2,6-8,11-18H2,1H3;1H
InChIKeyKXJGMDKYTBGXFU-UHFFFAOYSA-N
XLogP5.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
The IUPAC name of 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride (CID 69239349) is 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride.
What is the SMILES notation for 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
The canonical SMILES for 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride is CCN(CCCCC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)CCc1ccccc1.Cl.
What is the InChIKey of 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
The InChIKey is KXJGMDKYTBGXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2.ClH/c1-2-28(18-15-21-9-4-3-5-10-21)16-7-6-12-25(30)24-19-22-11-8-17-29-26(31)14-13-23(20-24)27(22)29;/h3-5,9-10,19-20H,2,6-8,11-18H2,1H3;1H.
What are the key properties of 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride has a molecular weight of 455.04 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride is sourced from PubChem (CID 69239349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).