12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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

C23H25N3O3 — CID 20868197

About 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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

12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 20868197) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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: 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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: 20868197
• Molecular Formula: C23H25N3O3
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.19
• IUPAC Name: 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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: CC1CCN(c2cc(N(C)CCO)c3noc4c3c2C(=O)c2ccccc2-4)CC1
• InChI: InChI=1S/C23H25N3O3/c1-14-7-9-26(10-8-14)17-13-18(25(2)11-12-27)21-20-19(17)22(28)15-5-3-4-6-16(15)23(20)29-24-21/h3-6,13-14,27H,7-12H2,1-2H3
• InChIKey: KQKIKBFTPZBZAG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 20868197) is 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 CC1CCN(c2cc(N(C)CCO)c3noc4c3c2C(=O)c2ccccc2-4)CC1.

What is the InChIKey of 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 KQKIKBFTPZBZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-14-7-9-26(10-8-14)17-13-18(25(2)11-12-27)21-20-19(17)22(28)15-5-3-4-6-16(15)23(20)29-24-21/h3-6,13-14,27H,7-12H2,1-2H3.

What are the key properties of 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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?

12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 391.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-hydroxyethyl(methyl)amino]-10-(4-methylpiperidin-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 20868197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).