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

C30H26N4O4 — CID 20868176

About 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

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 (PubChem CID 20868176) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 20868176
• Molecular Formula: C30H26N4O4
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.20
• IUPAC Name: 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
• SMILES: COc1ccccc1N1CCN(c2cc(NCc3ccco3)c3c4c(onc24)-c2ccccc2C3=O)CC1
• InChI: InChI=1S/C30H26N4O4/c1-36-25-11-5-4-10-23(25)33-12-14-34(15-13-33)24-17-22(31-18-19-7-6-16-37-19)26-27-28(24)32-38-30(27)21-9-3-2-8-20(21)29(26)35/h2-11,16-17,31H,12-15,18H2,1H3
• InChIKey: BNPKTJOEDOCALJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1N1CCN(c2cc(NCc3ccco3)c3c4c(onc24)-c2ccccc2C3=O)CC1.

What is the InChIKey of 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?

The InChIKey is BNPKTJOEDOCALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-36-25-11-5-4-10-23(25)33-12-14-34(15-13-33)24-17-22(31-18-19-7-6-16-37-19)26-27-28(24)32-38-30(27)21-9-3-2-8-20(21)29(26)35/h2-11,16-17,31H,12-15,18H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 506.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 20868176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).