(1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C30H30N4O5 — CID 92657455

About (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 92657455) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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: (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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: 92657455
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• SMILES: C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c1)c1ccccc1O2
• InChI: InChI=1S/C30H30N4O5/c1-30-17-24(23-7-2-3-8-25(23)39-30)31-29(36)34(30)22-6-4-5-21(16-22)28(35)33-13-11-32(12-14-33)18-20-9-10-26-27(15-20)38-19-37-26/h2-10,15-16,24H,11-14,17-19H2,1H3,(H,31,36)/t24-,30-/m1/s1
• InChIKey: VVYJKSOHCUKTOZ-AYWVHJORSA-N
• XLogP: 4.14
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 92657455) is (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c1)c1ccccc1O2.

What is the InChIKey of (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 VVYJKSOHCUKTOZ-AYWVHJORSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-30-17-24(23-7-2-3-8-25(23)39-30)31-29(36)34(30)22-6-4-5-21(16-22)28(35)33-13-11-32(12-14-33)18-20-9-10-26-27(15-20)38-19-37-26/h2-10,15-16,24H,11-14,17-19H2,1H3,(H,31,36)/t24-,30-/m1/s1.

What are the key properties of (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

(1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 526.59 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)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 92657455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).