12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

C30H35N5O3 — CID 110069750

About 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (PubChem CID 110069750) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

Molecular Properties

• Compound Name: 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
• PubChem CID: 110069750
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
• SMILES: CN1CCN(CC(=O)N2CCNC(=O)c3cccc(c3)Cc3cc(-c4ccncc4)ccc3OCC2)CC1
• InChI: InChI=1S/C30H35N5O3/c1-33-13-15-34(16-14-33)22-29(36)35-12-11-32-30(37)26-4-2-3-23(19-26)20-27-21-25(24-7-9-31-10-8-24)5-6-28(27)38-18-17-35/h2-10,19,21H,11-18,20,22H2,1H3,(H,32,37)
• InChIKey: RQUXPSGYQIBECM-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?

The IUPAC name of 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (CID 110069750) is 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

What is the SMILES notation for 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?

The canonical SMILES for 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is CN1CCN(CC(=O)N2CCNC(=O)c3cccc(c3)Cc3cc(-c4ccncc4)ccc3OCC2)CC1.

What is the InChIKey of 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?

The InChIKey is RQUXPSGYQIBECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-33-13-15-34(16-14-33)22-29(36)35-12-11-32-30(37)26-4-2-3-23(19-26)20-27-21-25(24-7-9-31-10-8-24)5-6-28(27)38-18-17-35/h2-10,19,21H,11-18,20,22H2,1H3,(H,32,37).

What are the key properties of 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?

12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one has a molecular weight of 513.64 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is sourced from PubChem (CID 110069750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).