2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol

C22H27N5O2 — CID 3068867

IUPAC2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol
SMILESCc1c2ccnc(NCCCN(CCO)CCO)c2cc2c1[nH]c1ccncc12
InChIInChI=1S/C22H27N5O2/c1-15-16-3-7-25-22(24-5-2-8-27(9-11-28)10-12-29)18(16)13-17-19-14-23-6-4-20(19)26-21(15)17/h3-4,6-7,13-14,26,28-29H,2,5,8-12H2,1H3,(H,24,25)
InChIKeyPFEOFMHSVQDDNO-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.66
Rot. Bonds9

About 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol

2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol (PubChem CID 3068867) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol
PubChem CID3068867
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol
SMILESCc1c2ccnc(NCCCN(CCO)CCO)c2cc2c1[nH]c1ccncc12
InChIInChI=1S/C22H27N5O2/c1-15-16-3-7-25-22(24-5-2-8-27(9-11-28)10-12-29)18(16)13-17-19-14-23-6-4-20(19)26-21(15)17/h3-4,6-7,13-14,26,28-29H,2,5,8-12H2,1H3,(H,24,25)
InChIKeyPFEOFMHSVQDDNO-UHFFFAOYSA-N
XLogP2.66
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol (CID 3068867) is 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol is Cc1c2ccnc(NCCCN(CCO)CCO)c2cc2c1[nH]c1ccncc12.
What is the InChIKey of 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol?
The InChIKey is PFEOFMHSVQDDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-16-3-7-25-22(24-5-2-8-27(9-11-28)10-12-29)18(16)13-17-19-14-23-6-4-20(19)26-21(15)17/h3-4,6-7,13-14,26,28-29H,2,5,8-12H2,1H3,(H,24,25).
What are the key properties of 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol?
2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol has a molecular weight of 393.49 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propyl]amino]ethanol is sourced from PubChem (CID 3068867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).