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

C29H30N4O3 — CID 20868166

About 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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 20868166) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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: 20868166
• Molecular Formula: C29H30N4O3
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.23
• IUPAC Name: 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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(C5CCCCC5)CC4)cc(NCc4ccco4)c1c23
• InChI: InChI=1S/C29H30N4O3/c34-28-21-10-4-5-11-22(21)29-26-25(28)23(30-18-20-9-6-16-35-20)17-24(27(26)31-36-29)33-14-12-32(13-15-33)19-7-2-1-3-8-19/h4-6,9-11,16-17,19,30H,1-3,7-8,12-15,18H2
• InChIKey: AQWASLBEMRXALT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 74.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.70
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 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868166) is 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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(C5CCCCC5)CC4)cc(NCc4ccco4)c1c23.

What is the InChIKey of 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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 AQWASLBEMRXALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c34-28-21-10-4-5-11-22(21)29-26-25(28)23(30-18-20-9-6-16-35-20)17-24(27(26)31-36-29)33-14-12-32(13-15-33)19-7-2-1-3-8-19/h4-6,9-11,16-17,19,30H,1-3,7-8,12-15,18H2.

What are the key properties of 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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 482.58 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-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 20868166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).