2-[19-chloro-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

C26H33ClN6O — CID 162662403

IUPAC2-[19-chloro-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)CCOc1cc(Cl)c2c(c1)C1CN(CCN(C)C)c3nc4ccccc4nc3N1CC2
InChIInChI=1S/C26H33ClN6O/c1-30(2)11-12-32-17-24-20-15-18(34-14-13-31(3)4)16-21(27)19(20)9-10-33(24)26-25(32)28-22-7-5-6-8-23(22)29-26/h5-8,15-16,24H,9-14,17H2,1-4H3
InChIKeyJXPAQOFKFKGJDW-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.71
Rot. Bonds7

About 2-[19-chloro-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-[19-chloro-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 162662403) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[19-chloro-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-[19-chloro-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 CID162662403
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name2-[19-chloro-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)CCOc1cc(Cl)c2c(c1)C1CN(CCN(C)C)c3nc4ccccc4nc3N1CC2
InChIInChI=1S/C26H33ClN6O/c1-30(2)11-12-32-17-24-20-15-18(34-14-13-31(3)4)16-21(27)19(20)9-10-33(24)26-25(32)28-22-7-5-6-8-23(22)29-26/h5-8,15-16,24H,9-14,17H2,1-4H3
InChIKeyJXPAQOFKFKGJDW-UHFFFAOYSA-N
XLogP3.71
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[19-chloro-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

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Frequently Asked Questions

What is the IUPAC name of 2-[19-chloro-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-[19-chloro-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 162662403) is 2-[19-chloro-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-[19-chloro-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-[19-chloro-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)CCOc1cc(Cl)c2c(c1)C1CN(CCN(C)C)c3nc4ccccc4nc3N1CC2.
What is the InChIKey of 2-[19-chloro-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 JXPAQOFKFKGJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-30(2)11-12-32-17-24-20-15-18(34-14-13-31(3)4)16-21(27)19(20)9-10-33(24)26-25(32)28-22-7-5-6-8-23(22)29-26/h5-8,15-16,24H,9-14,17H2,1-4H3.
What are the key properties of 2-[19-chloro-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-[19-chloro-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 481.04 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19-chloro-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 162662403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).