ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate

C21H14Cl2N2O2 — CID 10715804

IUPACethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate
SMILESCCOC(=O)c1cc2[nH]c3ccccc3c2c2c1[nH]c1c(Cl)cc(Cl)cc12
InChIInChI=1S/C21H14Cl2N2O2/c1-2-27-21(26)13-9-16-17(11-5-3-4-6-15(11)24-16)18-12-7-10(22)8-14(23)19(12)25-20(13)18/h3-9,24-25H,2H2,1H3
InChIKeyAQQWCNYGPRHWIR-UHFFFAOYSA-N
MW397.26 g/mol
LogP6.44
Rot. Bonds2

About ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate

ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate (PubChem CID 10715804) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate
PubChem CID10715804
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC Nameethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate
SMILESCCOC(=O)c1cc2[nH]c3ccccc3c2c2c1[nH]c1c(Cl)cc(Cl)cc12
InChIInChI=1S/C21H14Cl2N2O2/c1-2-27-21(26)13-9-16-17(11-5-3-4-6-15(11)24-16)18-12-7-10(22)8-14(23)19(12)25-20(13)18/h3-9,24-25H,2H2,1H3
InChIKeyAQQWCNYGPRHWIR-UHFFFAOYSA-N
XLogP6.44
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate with MolForge

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Related Compounds

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CID 132503759
ethyl 3,5-dichloro-2-methylbenzoate
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diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862850
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
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CID 174286195

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate?
The IUPAC name of ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate (CID 10715804) is ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate.
What is the SMILES notation for ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate?
The canonical SMILES for ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate is CCOC(=O)c1cc2[nH]c3ccccc3c2c2c1[nH]c1c(Cl)cc(Cl)cc12.
What is the InChIKey of ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate?
The InChIKey is AQQWCNYGPRHWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c1-2-27-21(26)13-9-16-17(11-5-3-4-6-15(11)24-16)18-12-7-10(22)8-14(23)19(12)25-20(13)18/h3-9,24-25H,2H2,1H3.
What are the key properties of ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate?
ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate has a molecular weight of 397.26 g/mol, XLogP of 6.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate is sourced from PubChem (CID 10715804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).