[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate

C27H28N4O4 — CID 3828976

IUPAC[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
SMILESCCC(=O)Oc1cn(CCc2ccc(OC)c(OC)c2)c2nc(CC)n3c4ccccc4nc3c12
InChIInChI=1S/C27H28N4O4/c1-5-23-29-26-25(27-28-18-9-7-8-10-19(18)31(23)27)22(35-24(32)6-2)16-30(26)14-13-17-11-12-20(33-3)21(15-17)34-4/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyNYUWRBISWGUHFO-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.97
Rot. Bonds8

About [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate

[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate (PubChem CID 3828976) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate.

Molecular Properties

Compound Name[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
PubChem CID3828976
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
SMILESCCC(=O)Oc1cn(CCc2ccc(OC)c(OC)c2)c2nc(CC)n3c4ccccc4nc3c12
InChIInChI=1S/C27H28N4O4/c1-5-23-29-26-25(27-28-18-9-7-8-10-19(18)31(23)27)22(35-24(32)6-2)16-30(26)14-13-17-11-12-20(33-3)21(15-17)34-4/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyNYUWRBISWGUHFO-UHFFFAOYSA-N
XLogP4.97
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate with MolForge

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Related Compounds

[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
CID 4596863
[8-ethyl-5-[2-(2-fluorophenyl)ethyl]-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
CID 4891476
9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
CID 23936971
[5-(3-ethoxypropyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
CID 4888968
[8-butyl-5-[(4-methylphenyl)methyl]-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] pentanoate
CID 4859430
[5-(4-propan-2-ylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4885723
[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate
CID 3339432
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772
[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
CID 4893887
[5-(3-chloro-4-methylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4859708
3-(3,4-dimethoxyphenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
CID 24634750
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate?
The IUPAC name of [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate (CID 3828976) is [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate.
What is the SMILES notation for [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate?
The canonical SMILES for [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate is CCC(=O)Oc1cn(CCc2ccc(OC)c(OC)c2)c2nc(CC)n3c4ccccc4nc3c12.
What is the InChIKey of [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate?
The InChIKey is NYUWRBISWGUHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-23-29-26-25(27-28-18-9-7-8-10-19(18)31(23)27)22(35-24(32)6-2)16-30(26)14-13-17-11-12-20(33-3)21(15-17)34-4/h7-12,15-16H,5-6,13-14H2,1-4H3.
What are the key properties of [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate?
[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate has a molecular weight of 472.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate is sourced from PubChem (CID 3828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).