8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C28H45N7O2 — CID 110173232

About 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110173232) has the molecular formula C28H45N7O2 and a molecular weight of 511.72 g/mol. Its IUPAC name is 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

• Compound Name: 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
• PubChem CID: 110173232
• Molecular Formula: C28H45N7O2
• Molecular Weight: 511.72 g/mol
• Exact Mass: 511.36
• IUPAC Name: 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
• SMILES: CCCN(CCC)CCN1CCN(CCCn2c(=O)c3c(C)nc(CC)n3c3nc(OC)ccc32)CC1
• InChI: InChI=1S/C28H45N7O2/c1-6-12-31(13-7-2)16-19-33-20-17-32(18-21-33)14-9-15-34-23-10-11-25(37-5)30-27(23)35-24(8-3)29-22(4)26(35)28(34)36/h10-11H,6-9,12-21H2,1-5H3
• InChIKey: HUWMNHXJRNGRGN-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 71.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.72
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

The IUPAC name of 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110173232) is 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

What is the SMILES notation for 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

The canonical SMILES for 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCCN(CCC)CCN1CCN(CCCn2c(=O)c3c(C)nc(CC)n3c3nc(OC)ccc32)CC1.

What is the InChIKey of 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

The InChIKey is HUWMNHXJRNGRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O2/c1-6-12-31(13-7-2)16-19-33-20-17-32(18-21-33)14-9-15-34-23-10-11-25(37-5)30-27(23)35-24(8-3)29-22(4)26(35)28(34)36/h10-11H,6-9,12-21H2,1-5H3.

What are the key properties of 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 511.72 g/mol, XLogP of 3.05, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110173232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).