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

C20H26N6OS — CID 54247825

IUPAC2-[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
SMILESCN(C)CCn1nc2c3c(c(NCCNCCO)ccc31)Sc1cccnc1-2
InChIInChI=1S/C20H26N6OS/c1-25(2)11-12-26-15-6-5-14(22-9-8-21-10-13-27)20-17(15)19(24-26)18-16(28-20)4-3-7-23-18/h3-7,21-22,27H,8-13H2,1-2H3
InChIKeyQUNZAQQOYFPNLV-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.12
Rot. Bonds9

About 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

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 (PubChem CID 54247825) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54247825
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name2-[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
SMILESCN(C)CCn1nc2c3c(c(NCCNCCO)ccc31)Sc1cccnc1-2
InChIInChI=1S/C20H26N6OS/c1-25(2)11-12-26-15-6-5-14(22-9-8-21-10-13-27)20-17(15)19(24-26)18-16(28-20)4-3-7-23-18/h3-7,21-22,27H,8-13H2,1-2H3
InChIKeyQUNZAQQOYFPNLV-UHFFFAOYSA-N
XLogP2.12
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
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
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
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
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
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
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
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-(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
2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione
CID 14406774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCn1nc2c3c(c(NCCNCCO)ccc31)Sc1cccnc1-2.
What is the InChIKey of 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?
The InChIKey is QUNZAQQOYFPNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-25(2)11-12-26-15-6-5-14(22-9-8-21-10-13-27)20-17(15)19(24-26)18-16(28-20)4-3-7-23-18/h3-7,21-22,27H,8-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 398.54 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54247825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).