ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

C48H46ClN11O9 — CID 160730458

About ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (PubChem CID 160730458) has the molecular formula C48H46ClN11O9 and a molecular weight of 956.42 g/mol. Its IUPAC name is ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
• PubChem CID: 160730458
• Molecular Formula: C48H46ClN11O9
• Molecular Weight: 956.42 g/mol
• Exact Mass: 955.32
• IUPAC Name: ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
• SMILES: CCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1.CCOC(=O)c1cnc2c3c(c(Nc4cccn(-c5ccccn5)c4=O)nn12)OCCN3Cc1ccc(OC)cc1
• InChI: InChI=1S/C29H27N7O5.C19H19ClN4O4/c1-3-40-29(38)22-17-31-27-24-25(41-16-15-34(24)18-19-9-11-20(39-2)12-10-19)26(33-36(22)27)32-21-7-6-14-35(28(21)37)23-8-4-5-13-30-23;1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-14,17H,3,15-16,18H2,1-2H3,(H,32,33);4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: RUGOKZMRHROVBB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 203.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.42
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

The IUPAC name of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (CID 160730458) is ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.

What is the SMILES notation for ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

The canonical SMILES for ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is CCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1.CCOC(=O)c1cnc2c3c(c(Nc4cccn(-c5ccccn5)c4=O)nn12)OCCN3Cc1ccc(OC)cc1.

What is the InChIKey of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

The InChIKey is RUGOKZMRHROVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O5.C19H19ClN4O4/c1-3-40-29(38)22-17-31-27-24-25(41-16-15-34(24)18-19-9-11-20(39-2)12-10-19)26(33-36(22)27)32-21-7-6-14-35(28(21)37)23-8-4-5-13-30-23;1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-14,17H,3,15-16,18H2,1-2H3,(H,32,33);4-7,10H,3,8-9,11H2,1-2H3.

What are the key properties of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate has a molecular weight of 956.42 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate;ethyl 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is sourced from PubChem (CID 160730458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).