12-[4-(furan-2-carbonyl)piperazin-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

C28H22N4O5 — CID 20868172

IUPAC12-[4-(furan-2-carbonyl)piperazin-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
SMILESO=C1c2ccccc2-c2onc3c(N4CCN(C(=O)c5ccco5)CC4)cc(NCc4ccco4)c1c23
InChIInChI=1S/C28H22N4O5/c33-26-18-6-1-2-7-19(18)27-24-23(26)20(29-16-17-5-3-13-35-17)15-21(25(24)30-37-27)31-9-11-32(12-10-31)28(34)22-8-4-14-36-22/h1-8,13-15,29H,9-12,16H2
InChIKeyKDFMJNVMKPWLBZ-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.80
Rot. Bonds5

About 12-[4-(furan-2-carbonyl)piperazin-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-(furan-2-carbonyl)piperazin-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 20868172) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 12-[4-(furan-2-carbonyl)piperazin-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 Name12-[4-(furan-2-carbonyl)piperazin-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 CID20868172
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name12-[4-(furan-2-carbonyl)piperazin-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
SMILESO=C1c2ccccc2-c2onc3c(N4CCN(C(=O)c5ccco5)CC4)cc(NCc4ccco4)c1c23
InChIInChI=1S/C28H22N4O5/c33-26-18-6-1-2-7-19(18)27-24-23(26)20(29-16-17-5-3-13-35-17)15-21(25(24)30-37-27)31-9-11-32(12-10-31)28(34)22-8-4-14-36-22/h1-8,13-15,29H,9-12,16H2
InChIKeyKDFMJNVMKPWLBZ-UHFFFAOYSA-N
XLogP4.80
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-[4-(furan-2-carbonyl)piperazin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 20868164
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
10-(furan-2-ylmethylamino)-12-[4-(2-methoxyphenyl)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 20868176
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
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
10-(2-hydroxyethylamino)-12-(4-pyridin-2-ylpiperazin-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 20868099
4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
CID 5052530
10-(2-methoxyethylamino)-12-piperidin-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 20868230
12-(4-oxopiperidin-1-yl)-10-(propan-2-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 20868092
10-(butylamino)-12-[4-(4-methoxyphenyl)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 20868016
10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-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 20868060
10-(2,5-dimethylanilino)-12-pyrrolidin-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 20868268

Frequently Asked Questions

What is the IUPAC name of 12-[4-(furan-2-carbonyl)piperazin-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-(furan-2-carbonyl)piperazin-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 20868172) is 12-[4-(furan-2-carbonyl)piperazin-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-(furan-2-carbonyl)piperazin-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-(furan-2-carbonyl)piperazin-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(C(=O)c5ccco5)CC4)cc(NCc4ccco4)c1c23.
What is the InChIKey of 12-[4-(furan-2-carbonyl)piperazin-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 KDFMJNVMKPWLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5/c33-26-18-6-1-2-7-19(18)27-24-23(26)20(29-16-17-5-3-13-35-17)15-21(25(24)30-37-27)31-9-11-32(12-10-31)28(34)22-8-4-14-36-22/h1-8,13-15,29H,9-12,16H2.
What are the key properties of 12-[4-(furan-2-carbonyl)piperazin-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-(furan-2-carbonyl)piperazin-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 494.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(furan-2-carbonyl)piperazin-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 20868172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).