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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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