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

C31H32N6O4 — CID 160996626

About 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

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 (PubChem CID 160996626) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160996626
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 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
• SMILES: CCOC(=O)c1cnn2c3c(c(-c4cn(C5CC(C)C5)c5ncccc45)nc12)OCCN3Cc1ccc(OC)cc1
• InChI: InChI=1S/C31H32N6O4/c1-4-40-31(38)24-16-33-37-29(24)34-26(25-18-36(21-14-19(2)15-21)28-23(25)6-5-11-32-28)27-30(37)35(12-13-41-27)17-20-7-9-22(39-3)10-8-20/h5-11,16,18-19,21H,4,12-15,17H2,1-3H3
• InChIKey: YRVQPWBNGYZKOT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1cnn2c3c(c(-c4cn(C5CC(C)C5)c5ncccc45)nc12)OCCN3Cc1ccc(OC)cc1.

What is the InChIKey of 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?

The InChIKey is YRVQPWBNGYZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-4-40-31(38)24-16-33-37-29(24)34-26(25-18-36(21-14-19(2)15-21)28-23(25)6-5-11-32-28)27-30(37)35(12-13-41-27)17-20-7-9-22(39-3)10-8-20/h5-11,16,18-19,21H,4,12-15,17H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 552.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160996626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).