2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol

C20H14N2O2 — CID 67566850

IUPAC2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol
SMILESOc1cc2c3cccc2c([nH]c2c(ccc4ccccc42)[nH]3)c1O
InChIInChI=1S/C20H14N2O2/c23-17-10-14-13-6-3-7-15(14)21-16-9-8-11-4-1-2-5-12(11)18(16)22-19(13)20(17)24/h1-10,21-24H
InChIKeyWDBJGYMUSTYVRE-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.93
Rot. Bonds

About 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol

2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol (PubChem CID 67566850) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol.

Molecular Properties

Compound Name2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol
PubChem CID67566850
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol
SMILESOc1cc2c3cccc2c([nH]c2c(ccc4ccccc42)[nH]3)c1O
InChIInChI=1S/C20H14N2O2/c23-17-10-14-13-6-3-7-15(14)21-16-9-8-11-4-1-2-5-12(11)18(16)22-19(13)20(17)24/h1-10,21-24H
InChIKeyWDBJGYMUSTYVRE-UHFFFAOYSA-N
XLogP4.93
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one
CID 102268430
11H-benzo[a]carbazole;5H-benzo[b]carbazole;7H-benzo[c]carbazole
CID 159182554
3-(hydroxymethyl)-11H-benzo[a]carbazol-2-ol
CID 44579437
10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90238864
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
CID 175582575
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
3-amino-11H-benzo[a]carbazol-2-ol
CID 135394460
3-naphthalen-1-yl-6-phenyl-9H-carbazole
CID 118099289
9,28-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 137427285
10-azatricyclo[7.1.1.02,7]undeca-1(11),2,4,6,8-pentaen-8-ol
CID 174364509
8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-11H-benzo[a]carbazole
CID 90433601
11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
CID 102495063

Frequently Asked Questions

What is the IUPAC name of 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol?
The IUPAC name of 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol (CID 67566850) is 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol.
What is the SMILES notation for 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol?
The canonical SMILES for 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol is Oc1cc2c3cccc2c([nH]c2c(ccc4ccccc42)[nH]3)c1O.
What is the InChIKey of 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol?
The InChIKey is WDBJGYMUSTYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c23-17-10-14-13-6-3-7-15(14)21-16-9-8-11-4-1-2-5-12(11)18(16)22-19(13)20(17)24/h1-10,21-24H.
What are the key properties of 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol?
2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol has a molecular weight of 314.34 g/mol, XLogP of 4.93, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-diazapentacyclo[12.8.0.03,8.07,12.015,20]docosa-1(14),3,5,7(12),8,10,15,17,19,21-decaene-10,11-diol is sourced from PubChem (CID 67566850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).