10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C29H30N4O4 — CID 20851798

About 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 20851798) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

• Compound Name: 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• PubChem CID: 20851798
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• SMILES: COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)NC5CC4(C)Oc4ccccc45)c3)CC2)c1
• InChI: InChI=1S/C29H30N4O4/c1-29-19-25(24-11-3-4-12-26(24)37-29)30-28(35)33(29)22-9-5-7-20(17-22)27(34)32-15-13-31(14-16-32)21-8-6-10-23(18-21)36-2/h3-12,17-18,25H,13-16,19H2,1-2H3,(H,30,35)
• InChIKey: UJWLXEBDTCXDPG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The IUPAC name of 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 20851798) is 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

What is the SMILES notation for 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The canonical SMILES for 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)NC5CC4(C)Oc4ccccc45)c3)CC2)c1.

What is the InChIKey of 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The InChIKey is UJWLXEBDTCXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-29-19-25(24-11-3-4-12-26(24)37-29)30-28(35)33(29)22-9-5-7-20(17-22)27(34)32-15-13-31(14-16-32)21-8-6-10-23(18-21)36-2/h3-12,17-18,25H,13-16,19H2,1-2H3,(H,30,35).

What are the key properties of 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 498.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 20851798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).