12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C34H28N4O6 — CID 46504378

About 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 46504378) has the molecular formula C34H28N4O6 and a molecular weight of 588.62 g/mol. Its IUPAC name is 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

• Compound Name: 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• PubChem CID: 46504378
• Molecular Formula: C34H28N4O6
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.20
• IUPAC Name: 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• SMILES: O=C1c2ccccc2-c2onc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc(Nc4ccc5c(c4)OCCO5)c1c23
• InChI: InChI=1S/C34H28N4O6/c39-33-22-3-1-2-4-23(22)34-31-30(33)24(35-21-6-8-26-29(16-21)41-14-13-40-26)17-25(32(31)36-44-34)38-11-9-37(10-12-38)18-20-5-7-27-28(15-20)43-19-42-27/h1-8,15-17,35H,9-14,18-19H2
• InChIKey: ONVJMLCCBIWRPN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 98.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The IUPAC name of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 46504378) is 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

What is the SMILES notation for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The canonical SMILES for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc(Nc4ccc5c(c4)OCCO5)c1c23.

What is the InChIKey of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The InChIKey is ONVJMLCCBIWRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O6/c39-33-22-3-1-2-4-23(22)34-31-30(33)24(35-21-6-8-26-29(16-21)41-14-13-40-26)17-25(32(31)36-44-34)38-11-9-37(10-12-38)18-20-5-7-27-28(15-20)43-19-42-27/h1-8,15-17,35H,9-14,18-19H2.

What are the key properties of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 588.62 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 46504378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).