3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol

C25H30N6O3 — CID 70228472

IUPAC3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
SMILESCCOCCNc1nc(-c2cccc(O)c2)nc2c1oc1nc(CN3CCN(C)CC3)ccc12
InChIInChI=1S/C25H30N6O3/c1-3-33-14-9-26-24-22-21(28-23(29-24)17-5-4-6-19(32)15-17)20-8-7-18(27-25(20)34-22)16-31-12-10-30(2)11-13-31/h4-8,15,32H,3,9-14,16H2,1-2H3,(H,26,28,29)
InChIKeyQNECTABUUFWUKR-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.34
Rot. Bonds8

About 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol

3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol (PubChem CID 70228472) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol.

Molecular Properties

Compound Name3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
PubChem CID70228472
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
SMILESCCOCCNc1nc(-c2cccc(O)c2)nc2c1oc1nc(CN3CCN(C)CC3)ccc12
InChIInChI=1S/C25H30N6O3/c1-3-33-14-9-26-24-22-21(28-23(29-24)17-5-4-6-19(32)15-17)20-8-7-18(27-25(20)34-22)16-31-12-10-30(2)11-13-31/h4-8,15,32H,3,9-14,16H2,1-2H3,(H,26,28,29)
InChIKeyQNECTABUUFWUKR-UHFFFAOYSA-N
XLogP3.34
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
The IUPAC name of 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol (CID 70228472) is 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol.
What is the SMILES notation for 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
The canonical SMILES for 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol is CCOCCNc1nc(-c2cccc(O)c2)nc2c1oc1nc(CN3CCN(C)CC3)ccc12.
What is the InChIKey of 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
The InChIKey is QNECTABUUFWUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-3-33-14-9-26-24-22-21(28-23(29-24)17-5-4-6-19(32)15-17)20-8-7-18(27-25(20)34-22)16-31-12-10-30(2)11-13-31/h4-8,15,32H,3,9-14,16H2,1-2H3,(H,26,28,29).
What are the key properties of 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol has a molecular weight of 462.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethoxyethylamino)-11-[(4-methylpiperazin-1-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol is sourced from PubChem (CID 70228472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).