11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene

C51H64N14O3 — CID 145269004

About 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene

11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene (PubChem CID 145269004) has the molecular formula C51H64N14O3 and a molecular weight of 921.17 g/mol. Its IUPAC name is 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene.

Molecular Properties

• Compound Name: 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene
• PubChem CID: 145269004
• Molecular Formula: C51H64N14O3
• Molecular Weight: 921.17 g/mol
• Exact Mass: 920.53
• IUPAC Name: 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene
• SMILES: CC(C)N1CCN(c2ccc(-c3cnc4c(n3)OCc3nc(CN5CCCCC5)cn3-4)cc2)CC1.CN1CCN(c2ccc(-c3cnc4c(n3)OCc3nc(CN5CCOCC5)cn3-4)cc2)CC1
• InChI: InChI=1S/C27H35N7O.C24H29N7O2/c1-20(2)32-12-14-33(15-13-32)23-8-6-21(7-9-23)24-16-28-26-27(30-24)35-19-25-29-22(18-34(25)26)17-31-10-4-3-5-11-31;1-28-6-8-30(9-7-28)20-4-2-18(3-5-20)21-14-25-23-24(27-21)33-17-22-26-19(16-31(22)23)15-29-10-12-32-13-11-29/h6-9,16,18,20H,3-5,10-15,17,19H2,1-2H3;2-5,14,16H,6-13,15,17H2,1H3
• InChIKey: MMUWJZGUFQBHKC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 134.33 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.17
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene?

The IUPAC name of 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene (CID 145269004) is 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene.

What is the SMILES notation for 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene?

The canonical SMILES for 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene is CC(C)N1CCN(c2ccc(-c3cnc4c(n3)OCc3nc(CN5CCCCC5)cn3-4)cc2)CC1.CN1CCN(c2ccc(-c3cnc4c(n3)OCc3nc(CN5CCOCC5)cn3-4)cc2)CC1.

What is the InChIKey of 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene?

The InChIKey is MMUWJZGUFQBHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O.C24H29N7O2/c1-20(2)32-12-14-33(15-13-32)23-8-6-21(7-9-23)24-16-28-26-27(30-24)35-19-25-29-22(18-34(25)26)17-31-10-4-3-5-11-31;1-28-6-8-30(9-7-28)20-4-2-18(3-5-20)21-14-25-23-24(27-21)33-17-22-26-19(16-31(22)23)15-29-10-12-32-13-11-29/h6-9,16,18,20H,3-5,10-15,17,19H2,1-2H3;2-5,14,16H,6-13,15,17H2,1H3.

What are the key properties of 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene?

11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene has a molecular weight of 921.17 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene is sourced from PubChem (CID 145269004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).