2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine

C26H34N6O — CID 162661523

IUPAC2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc2c(c1)C1CN(CCN(C)C)c3nc4ccccc4nc3N1CC2
InChIInChI=1S/C26H34N6O/c1-29(2)13-14-31-18-24-21-17-20(33-16-15-30(3)4)10-9-19(21)11-12-32(24)26-25(31)27-22-7-5-6-8-23(22)28-26/h5-10,17,24H,11-16,18H2,1-4H3
InChIKeyAPSQPXFYHKPJEV-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.06
Rot. Bonds7

About 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine

2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine (PubChem CID 162661523) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine
PubChem CID162661523
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc2c(c1)C1CN(CCN(C)C)c3nc4ccccc4nc3N1CC2
InChIInChI=1S/C26H34N6O/c1-29(2)13-14-31-18-24-21-17-20(33-16-15-30(3)4)10-9-19(21)11-12-32(24)26-25(31)27-22-7-5-6-8-23(22)28-26/h5-10,17,24H,11-16,18H2,1-4H3
InChIKeyAPSQPXFYHKPJEV-UHFFFAOYSA-N
XLogP3.06
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine 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 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine (CID 162661523) is 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine is CN(C)CCOc1ccc2c(c1)C1CN(CCN(C)C)c3nc4ccccc4nc3N1CC2.
What is the InChIKey of 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine?
The InChIKey is APSQPXFYHKPJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-29(2)13-14-31-18-24-21-17-20(33-16-15-30(3)4)10-9-19(21)11-12-32(24)26-25(31)27-22-7-5-6-8-23(22)28-26/h5-10,17,24H,11-16,18H2,1-4H3.
What are the key properties of 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine?
2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine has a molecular weight of 446.60 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 162661523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).