8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol

C22H33N5O2 — CID 11060927

IUPAC8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol
SMILESOc1c2cccc1-c1cccc(c1O)CNCCNCCNCCNCCNC2
InChIInChI=1S/C22H33N5O2/c28-21-17-3-1-5-19(21)20-6-2-4-18(22(20)29)16-27-14-12-25-10-8-23-7-9-24-11-13-26-15-17/h1-6,23-29H,7-16H2
InChIKeyRWFQFDNYORBOJA-UHFFFAOYSA-N
MW399.54 g/mol
LogP0.73
Rot. Bonds

About 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol

8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol (PubChem CID 11060927) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol.

Molecular Properties

Compound Name8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol
PubChem CID11060927
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol
SMILESOc1c2cccc1-c1cccc(c1O)CNCCNCCNCCNCCNC2
InChIInChI=1S/C22H33N5O2/c28-21-17-3-1-5-19(21)20-6-2-4-18(22(20)29)16-27-14-12-25-10-8-23-7-9-24-11-13-26-15-17/h1-6,23-29H,7-16H2
InChIKeyRWFQFDNYORBOJA-UHFFFAOYSA-N
XLogP0.73
TPSA100.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 50.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol with MolForge

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Related Compounds

4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
CID 56862165
5-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 56863104
1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine
CID 156519075
2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
CID 15810165
1,2,3,4-tetrahydroisoquinoline;hydroiodide
CID 141050859
bis(1,2,3,4-tetrahydroisoquinoline);dihydrobromide
CID 173168768
3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene
CID 15472515
azepane;1,2,3,4-tetrahydroisoquinoline
CID 67675496
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
5-[2-(2-methylpropyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 118428911
sulfuric acid;bis(1,2,3,4-tetrahydroisoquinoline)
CID 175785291
2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol
CID 167894471

Frequently Asked Questions

What is the IUPAC name of 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol?
The IUPAC name of 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol (CID 11060927) is 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol.
What is the SMILES notation for 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol?
The canonical SMILES for 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol is Oc1c2cccc1-c1cccc(c1O)CNCCNCCNCCNCCNC2.
What is the InChIKey of 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol?
The InChIKey is RWFQFDNYORBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c28-21-17-3-1-5-19(21)20-6-2-4-18(22(20)29)16-27-14-12-25-10-8-23-7-9-24-11-13-26-15-17/h1-6,23-29H,7-16H2.
What are the key properties of 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol?
8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol has a molecular weight of 399.54 g/mol, XLogP of 0.73, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,14,17,20-pentazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-26,27-diol is sourced from PubChem (CID 11060927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).