10-(2,5-dimethylanilino)-12-[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

C31H26N4O4 — CID 20868247

About 10-(2,5-dimethylanilino)-12-[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-(2,5-dimethylanilino)-12-[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 20868247) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 10-(2,5-dimethylanilino)-12-[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-(2,5-dimethylanilino)-12-[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: 20868247
• Molecular Formula: C31H26N4O4
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.20
• IUPAC Name: 10-(2,5-dimethylanilino)-12-[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: Cc1ccc(C)c(Nc2cc(N3CCN(C(=O)c4ccco4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C31H26N4O4/c1-18-9-10-19(2)22(16-18)32-23-17-24(34-11-13-35(14-12-34)31(37)25-8-5-15-38-25)28-27-26(23)29(36)20-6-3-4-7-21(20)30(27)39-33-28/h3-10,15-17,32H,11-14H2,1-2H3
• InChIKey: LTNWVNPDHQVUPG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 91.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 10-(2,5-dimethylanilino)-12-[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-(2,5-dimethylanilino)-12-[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 20868247) is 10-(2,5-dimethylanilino)-12-[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-(2,5-dimethylanilino)-12-[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-(2,5-dimethylanilino)-12-[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 Cc1ccc(C)c(Nc2cc(N3CCN(C(=O)c4ccco4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of 10-(2,5-dimethylanilino)-12-[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 LTNWVNPDHQVUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-18-9-10-19(2)22(16-18)32-23-17-24(34-11-13-35(14-12-34)31(37)25-8-5-15-38-25)28-27-26(23)29(36)20-6-3-4-7-21(20)30(27)39-33-28/h3-10,15-17,32H,11-14H2,1-2H3.

What are the key properties of 10-(2,5-dimethylanilino)-12-[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-(2,5-dimethylanilino)-12-[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 518.57 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,5-dimethylanilino)-12-[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 20868247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).