1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol

C20H26N6O2S — CID 21220751

IUPAC1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol
SMILESCC(O)NCCNc1ccc2c3c(nn2CCNCCO)-c2ncccc2Sc13
InChIInChI=1S/C20H26N6O2S/c1-13(28)22-7-8-23-14-4-5-15-17-19(25-26(15)11-9-21-10-12-27)18-16(29-20(14)17)3-2-6-24-18/h2-6,13,21-23,27-28H,7-12H2,1H3
InChIKeyAPXKDLPPAHIKJS-UHFFFAOYSA-N
MW414.54 g/mol
LogP1.48
Rot. Bonds10

About 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol

1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol (PubChem CID 21220751) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol.

Molecular Properties

Compound Name1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol
PubChem CID21220751
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol
SMILESCC(O)NCCNc1ccc2c3c(nn2CCNCCO)-c2ncccc2Sc13
InChIInChI=1S/C20H26N6O2S/c1-13(28)22-7-8-23-14-4-5-15-17-19(25-26(15)11-9-21-10-12-27)18-16(29-20(14)17)3-2-6-24-18/h2-6,13,21-23,27-28H,7-12H2,1H3
InChIKeyAPXKDLPPAHIKJS-UHFFFAOYSA-N
XLogP1.48
TPSA107.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol with MolForge

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Related Compounds

2-[2-[[14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol
CID 54247825
2-[[14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethanol
CID 21220679
2-[2-[10-[2-(methylamino)ethylamino]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethylamino]ethanol
CID 21220693
N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine
CID 21220779
14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine
CID 21220776
ethylhydrazine;6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 174729822
N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]propane-1,3-diamine;hydrochloride
CID 139644093
N'-[14-[2-(methylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine
CID 21220772
14-[2-(diethylamino)ethyl]-4-hydroxy-10-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 10252547
10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;trihydrochloride
CID 139725681
tert-butyl N-[2-[[14-[2-(dimethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
CID 11026823
14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
CID 23355600

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol?
The IUPAC name of 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol (CID 21220751) is 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol.
What is the SMILES notation for 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol?
The canonical SMILES for 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol is CC(O)NCCNc1ccc2c3c(nn2CCNCCO)-c2ncccc2Sc13.
What is the InChIKey of 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol?
The InChIKey is APXKDLPPAHIKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-13(28)22-7-8-23-14-4-5-15-17-19(25-26(15)11-9-21-10-12-27)18-16(29-20(14)17)3-2-6-24-18/h2-6,13,21-23,27-28H,7-12H2,1H3.
What are the key properties of 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol?
1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol has a molecular weight of 414.54 g/mol, XLogP of 1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[14-[2-(2-hydroxyethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethylamino]ethanol is sourced from PubChem (CID 21220751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).