8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C26H29N7O4 — CID 118115316

About 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 118115316) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

• Compound Name: 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
• PubChem CID: 118115316
• Molecular Formula: C26H29N7O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.23
• IUPAC Name: 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
• SMILES: COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(C(=O)C5CCOC5)CC4)cnc32)cc1
• InChI: InChI=1S/C26H29N7O4/c1-36-21-4-2-18(3-5-21)15-32-23-22(24-28-17-29-33(24)26(32)35)12-19(13-27-23)14-30-7-9-31(10-8-30)25(34)20-6-11-37-16-20/h2-5,12-13,17,20H,6-11,14-16H2,1H3
• InChIKey: ZYTPLEJKZJWOFR-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 107.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The IUPAC name of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 118115316) is 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(C(=O)C5CCOC5)CC4)cnc32)cc1.

What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The InChIKey is ZYTPLEJKZJWOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-36-21-4-2-18(3-5-21)15-32-23-22(24-28-17-29-33(24)26(32)35)12-19(13-27-23)14-30-7-9-31(10-8-30)25(34)20-6-11-37-16-20/h2-5,12-13,17,20H,6-11,14-16H2,1H3.

What are the key properties of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 503.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 118115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).