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

C26H33ClN2O3 — CID 139974709

IUPAC7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
SMILESCOc1ccccc1CCNCCCCC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.Cl
InChIInChI=1S/C26H32N2O3.ClH/c1-31-24-10-3-2-7-19(24)13-15-27-14-5-4-9-23(29)22-17-20-8-6-16-28-25(30)12-11-21(18-22)26(20)28;/h2-3,7,10,17-18,27H,4-6,8-9,11-16H2,1H3;1H
InChIKeyPWCMREANABPUJG-UHFFFAOYSA-N
MW457.01 g/mol
LogP4.53
Rot. Bonds10

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

7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride (PubChem CID 139974709) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride.

Molecular Properties

Compound Name7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
PubChem CID139974709
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
SMILESCOc1ccccc1CCNCCCCC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.Cl
InChIInChI=1S/C26H32N2O3.ClH/c1-31-24-10-3-2-7-19(24)13-15-27-14-5-4-9-23(29)22-17-20-8-6-16-28-25(30)12-11-21(18-22)26(20)28;/h2-3,7,10,17-18,27H,4-6,8-9,11-16H2,1H3;1H
InChIKeyPWCMREANABPUJG-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384258
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
CID 141069011
6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162338347
N-[2-(2-methoxyphenyl)ethyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
CID 110384394
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid
CID 69221077
N-[(2-methoxyphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110383991
6-[5-[2-(2-methoxyphenyl)ethyl-methylamino]pentanoyl]-3-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 10216728
6-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1H-indene-4-sulfinamide
CID 143451554
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 31115610
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-N,N-dimethyl-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 174474749
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
The IUPAC name of 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride (CID 139974709) is 7-[5-[2-(2-methoxyphenyl)ethylamino]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-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
The canonical SMILES for 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride is COc1ccccc1CCNCCCCC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.Cl.
What is the InChIKey of 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
The InChIKey is PWCMREANABPUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3.ClH/c1-31-24-10-3-2-7-19(24)13-15-27-14-5-4-9-23(29)22-17-20-8-6-16-28-25(30)12-11-21(18-22)26(20)28;/h2-3,7,10,17-18,27H,4-6,8-9,11-16H2,1H3;1H.
What are the key properties of 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride?
7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride has a molecular weight of 457.01 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride is sourced from PubChem (CID 139974709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).