2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C29H37N5O4 — CID 133066932

IUPAC2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCCCCCCN(C(=O)c2nnn(-c3ccc(OC)cc3)c2C)Cc2ccccc21
InChIInChI=1S/C29H37N5O4/c1-22-28(30-31-34(22)24-14-16-25(38-3)17-15-24)29(36)32-18-10-6-4-5-7-11-19-33(27(35)21-37-2)26-13-9-8-12-23(26)20-32/h8-9,12-17H,4-7,10-11,18-21H2,1-3H3
InChIKeyGGHMODCOWAQDNK-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.56
Rot. Bonds5

About 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 133066932) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
PubChem CID133066932
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCCCCCCN(C(=O)c2nnn(-c3ccc(OC)cc3)c2C)Cc2ccccc21
InChIInChI=1S/C29H37N5O4/c1-22-28(30-31-34(22)24-14-16-25(38-3)17-15-24)29(36)32-18-10-6-4-5-7-11-19-33(27(35)21-37-2)26-13-9-8-12-23(26)20-32/h8-9,12-17H,4-7,10-11,18-21H2,1-3H3
InChIKeyGGHMODCOWAQDNK-UHFFFAOYSA-N
XLogP4.56
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074507
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
CID 110074823
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133070083
2-methoxy-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133070081
2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068448
2-methoxy-1-[11-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068394
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 112820953
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167914169

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 133066932) is 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is COCC(=O)N1CCCCCCCCN(C(=O)c2nnn(-c3ccc(OC)cc3)c2C)Cc2ccccc21.
What is the InChIKey of 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The InChIKey is GGHMODCOWAQDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-22-28(30-31-34(22)24-14-16-25(38-3)17-15-24)29(36)32-18-10-6-4-5-7-11-19-33(27(35)21-37-2)26-13-9-8-12-23(26)20-32/h8-9,12-17H,4-7,10-11,18-21H2,1-3H3.
What are the key properties of 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 519.65 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133066932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).