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

C26H33N3O3 — CID 10216728

IUPAC6-[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
SMILESCOc1ccccc1CCN(C)CCCCC(=O)c1cc2c3c(c1)n(C)c(=O)n3CCC2
InChIInChI=1S/C26H33N3O3/c1-27(16-13-19-9-4-5-12-24(19)32-3)14-7-6-11-23(30)21-17-20-10-8-15-29-25(20)22(18-21)28(2)26(29)31/h4-5,9,12,17-18H,6-8,10-11,13-16H2,1-3H3
InChIKeyYXBAJLRWUPMLRL-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.82
Rot. Bonds10

About 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

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 (PubChem CID 10216728) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID10216728
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name6-[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
SMILESCOc1ccccc1CCN(C)CCCCC(=O)c1cc2c3c(c1)n(C)c(=O)n3CCC2
InChIInChI=1S/C26H33N3O3/c1-27(16-13-19-9-4-5-12-24(19)32-3)14-7-6-11-23(30)21-17-20-10-8-15-29-25(20)22(18-21)28(2)26(29)31/h4-5,9,12,17-18H,6-8,10-11,13-16H2,1-3H3
InChIKeyYXBAJLRWUPMLRL-UHFFFAOYSA-N
XLogP3.82
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid
CID 69220606
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
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
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)ethyl-methylamino]pentanoyl]-1,3-dimethyl-4H-quinazolin-2-one
CID 11704613
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylhexane-1,6-diamine;oxalic acid
CID 67634798
tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate
CID 142261001
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 94258994
N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384258
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
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-N,N-dimethyl-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 174474749

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CCN(C)CCCCC(=O)c1cc2c3c(c1)n(C)c(=O)n3CCC2.
What is the InChIKey of 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?
The InChIKey is YXBAJLRWUPMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-27(16-13-19-9-4-5-12-24(19)32-3)14-7-6-11-23(30)21-17-20-10-8-15-29-25(20)22(18-21)28(2)26(29)31/h4-5,9,12,17-18H,6-8,10-11,13-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 435.57 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10216728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).