8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

C30H28Cl2N10O4 — CID 159622666

About 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (PubChem CID 159622666) has the molecular formula C30H28Cl2N10O4 and a molecular weight of 663.53 g/mol. Its IUPAC name is 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

Molecular Properties

• Compound Name: 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
• PubChem CID: 159622666
• Molecular Formula: C30H28Cl2N10O4
• Molecular Weight: 663.53 g/mol
• Exact Mass: 662.17
• IUPAC Name: 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
• SMILES: COc1ccc(-c2nnc3c4c(c(Cl)nn23)N(C)CCO4)cc1.COc1ccc(-c2nnc3c4c(c(Cl)nn23)OCCN4C)cc1
• InChI: InChI=1S/2C15H14ClN5O2/c1-20-7-8-23-12-11(20)15-18-17-14(21(15)19-13(12)16)9-3-5-10(22-2)6-4-9;1-20-7-8-23-12-11(20)13(16)19-21-14(17-18-15(12)21)9-3-5-10(22-2)6-4-9/h2*3-6H,7-8H2,1-2H3
• InChIKey: MOBWYPNGAIIJIS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 129.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?

The IUPAC name of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (CID 159622666) is 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

What is the SMILES notation for 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?

The canonical SMILES for 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is COc1ccc(-c2nnc3c4c(c(Cl)nn23)N(C)CCO4)cc1.COc1ccc(-c2nnc3c4c(c(Cl)nn23)OCCN4C)cc1.

What is the InChIKey of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?

The InChIKey is MOBWYPNGAIIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14ClN5O2/c1-20-7-8-23-12-11(20)15-18-17-14(21(15)19-13(12)16)9-3-5-10(22-2)6-4-9;1-20-7-8-23-12-11(20)13(16)19-21-14(17-18-15(12)21)9-3-5-10(22-2)6-4-9/h2*3-6H,7-8H2,1-2H3.

What are the key properties of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?

8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene has a molecular weight of 663.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene;8-chloro-5-(4-methoxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is sourced from PubChem (CID 159622666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).