10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C32H27N5O6 — CID 46257119

About 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 46257119) has the molecular formula C32H27N5O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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: 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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: 46257119
• Molecular Formula: C32H27N5O6
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.20
• IUPAC Name: 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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(C(=O)c5ccco5)CC4)cc(N4CCN(C(=O)c5ccco5)CC4)c1c23
• InChI: InChI=1S/C32H27N5O6/c38-29-20-5-1-2-6-21(20)30-27-26(29)22(34-9-13-36(14-10-34)31(39)24-7-3-17-41-24)19-23(28(27)33-43-30)35-11-15-37(16-12-35)32(40)25-8-4-18-42-25/h1-8,17-19H,9-16H2
• InChIKey: MBDRXNQXEJUXQC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 116.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 46257119) is 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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(C(=O)c5ccco5)CC4)cc(N4CCN(C(=O)c5ccco5)CC4)c1c23.

What is the InChIKey of 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 MBDRXNQXEJUXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O6/c38-29-20-5-1-2-6-21(20)30-27-26(29)22(34-9-13-36(14-10-34)31(39)24-7-3-17-41-24)19-23(28(27)33-43-30)35-11-15-37(16-12-35)32(40)25-8-4-18-42-25/h1-8,17-19H,9-16H2.

What are the key properties of 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 577.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12-bis[4-(furan-2-carbonyl)piperazin-1-yl]-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 46257119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).