methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate

C19H15N5O3 — CID 2999145

IUPACmethyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1
InChIInChI=1S/C19H15N5O3/c1-26-18(25)12-8-6-11(7-9-12)17-14-10-27-15-5-3-2-4-13(15)16(14)20-19-21-22-23-24(17)19/h2-9,17H,10H2,1H3,(H,20,21,23)
InChIKeySREVFUVQCJFIJQ-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.28
Rot. Bonds2

About methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate

methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate (PubChem CID 2999145) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate
PubChem CID2999145
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Namemethyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1
InChIInChI=1S/C19H15N5O3/c1-26-18(25)12-8-6-11(7-9-12)17-14-10-27-15-5-3-2-4-13(15)16(14)20-19-21-22-23-24(17)19/h2-9,17H,10H2,1H3,(H,20,21,23)
InChIKeySREVFUVQCJFIJQ-UHFFFAOYSA-N
XLogP2.28
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(Benzyloxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243775
N-(2-ethyl-2H-tetrazol-5-yl)-3-(2-oxo-2H-chromen-3-yl)benzamide
CID 1091686
9-(2-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(4H)-one
CID 2966415
(5E)-5-(2-methoxybenzylidene)-9-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazoline
CID 135517008
4-({[9-(2-Ethoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-2-YL]sulfanyl}methyl)benzoic acid
CID 135609836
Cyclohexyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633603
N-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxybenzamide
CID 2933453
9-(2-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4326060
Methyl 4-(5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl)benzoate
CID 4399143
9-(2-Ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 4591591
Methyl 4-[8-hydroxy-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
CID 4902488
methyl 4-(7-(4-fluorophenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzoate
CID 3819138

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate?
The IUPAC name of methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate (CID 2999145) is methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate.
What is the SMILES notation for methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate?
The canonical SMILES for methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate is COC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1.
What is the InChIKey of methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate?
The InChIKey is SREVFUVQCJFIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-26-18(25)12-8-6-11(7-9-12)17-14-10-27-15-5-3-2-4-13(15)16(14)20-19-21-22-23-24(17)19/h2-9,17H,10H2,1H3,(H,20,21,23).
What are the key properties of methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate?
methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate has a molecular weight of 361.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl)benzoate is sourced from PubChem (CID 2999145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).