11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine

C28H28N8O2 — CID 171094971

About 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine

11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine (PubChem CID 171094971) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine.

Molecular Properties

• Compound Name: 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine
• PubChem CID: 171094971
• Molecular Formula: C28H28N8O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.23
• IUPAC Name: 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine
• SMILES: Cc1cc(Nc2ncnc3cnc4c(c23)OC2CCNCC2N4C)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C28H28N8O2/c1-16-10-17(4-7-23(16)37-18-5-6-21-19(11-18)33-15-35(21)2)34-27-25-20(31-14-32-27)12-30-28-26(25)38-24-8-9-29-13-22(24)36(28)3/h4-7,10-12,14-15,22,24,29H,8-9,13H2,1-3H3,(H,31,32,34)
• InChIKey: YSHLUKQUGOZELN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine?

The IUPAC name of 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine (CID 171094971) is 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine.

What is the SMILES notation for 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine?

The canonical SMILES for 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine is Cc1cc(Nc2ncnc3cnc4c(c23)OC2CCNCC2N4C)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine?

The InChIKey is YSHLUKQUGOZELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-16-10-17(4-7-23(16)37-18-5-6-21-19(11-18)33-15-35(21)2)34-27-25-20(31-14-32-27)12-30-28-26(25)38-24-8-9-29-13-22(24)36(28)3/h4-7,10-12,14-15,22,24,29H,8-9,13H2,1-3H3,(H,31,32,34).

What are the key properties of 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine?

11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine has a molecular weight of 508.59 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine is sourced from PubChem (CID 171094971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).