ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate

C18H18N6O2 — CID 10427943

IUPACethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2Cc3cnc4nc(N)nc(N)c4c3C2)cc1
InChIInChI=1S/C18H18N6O2/c1-2-26-17(25)10-3-5-12(6-4-10)24-8-11-7-21-16-14(13(11)9-24)15(19)22-18(20)23-16/h3-7H,2,8-9H2,1H3,(H4,19,20,21,22,23)
InChIKeyQSJIVUCSIGGOCL-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.89
Rot. Bonds3

About ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate

ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate (PubChem CID 10427943) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate
PubChem CID10427943
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Nameethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2Cc3cnc4nc(N)nc(N)c4c3C2)cc1
InChIInChI=1S/C18H18N6O2/c1-2-26-17(25)10-3-5-12(6-4-10)24-8-11-7-21-16-14(13(11)9-24)15(19)22-18(20)23-16/h3-7H,2,8-9H2,1H3,(H4,19,20,21,22,23)
InChIKeyQSJIVUCSIGGOCL-UHFFFAOYSA-N
XLogP1.89
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 72441
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
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CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-6-yl]-benzoic acid methyl ester
CID 10157755
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Ethyl 2-(cyclohexylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
CID 151934246
Methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
CID 162658380
Ex. Cpd. 30
CID 134164079
Ex. Cpd. 41
CID 134164090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate?
The IUPAC name of ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate (CID 10427943) is ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate?
The canonical SMILES for ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate is CCOC(=O)c1ccc(N2Cc3cnc4nc(N)nc(N)c4c3C2)cc1.
What is the InChIKey of ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate?
The InChIKey is QSJIVUCSIGGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-26-17(25)10-3-5-12(6-4-10)24-8-11-7-21-16-14(13(11)9-24)15(19)22-18(20)23-16/h3-7H,2,8-9H2,1H3,(H4,19,20,21,22,23).
What are the key properties of ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate?
ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate has a molecular weight of 350.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoate is sourced from PubChem (CID 10427943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).