ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate

C19H19ClN4O3 — CID 168874053

IUPACethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
SMILESCCOC(=O)c1cnn2c3c(c(Cl)nc12)CCN3Cc1ccc(OC)cc1
InChIInChI=1S/C19H19ClN4O3/c1-3-27-19(25)15-10-21-24-17(15)22-16(20)14-8-9-23(18(14)24)11-12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyJKBHNAKZRCKBEW-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.13
Rot. Bonds5

About ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate

ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate (PubChem CID 168874053) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
PubChem CID168874053
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Nameethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
SMILESCCOC(=O)c1cnn2c3c(c(Cl)nc12)CCN3Cc1ccc(OC)cc1
InChIInChI=1S/C19H19ClN4O3/c1-3-27-19(25)15-10-21-24-17(15)22-16(20)14-8-9-23(18(14)24)11-12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyJKBHNAKZRCKBEW-UHFFFAOYSA-N
XLogP3.13
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate with MolForge

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Related Compounds

7-chloro-N-[(1S,2R)-2-fluorocyclopropyl]-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
CID 168874050
ethyl 4-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-7,8-dihydro-2,6-naphthyridine-1-carboxylate
CID 67515740
ethyl 13-[(4-methoxyphenyl)methyl]-8-[1-(3-methylcyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate
CID 160996626
10-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 3347631
ethyl 5-(3-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986746
ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 113225230
methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
CID 54433744
ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82274224
ethyl 4-(4-methoxyphenyl)sulfonylpyrazolo[1,5-a]benzimidazole-3-carboxylate
CID 166175673
ethyl 1,5-bis[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26223172
ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 903864
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
The IUPAC name of ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate (CID 168874053) is ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate is CCOC(=O)c1cnn2c3c(c(Cl)nc12)CCN3Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
The InChIKey is JKBHNAKZRCKBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-3-27-19(25)15-10-21-24-17(15)22-16(20)14-8-9-23(18(14)24)11-12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate is sourced from PubChem (CID 168874053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).