1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone

C20H20N2O3 — CID 136649708

IUPAC1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone
SMILESCC(=O)c1c(O)c2n(c1O)C(C)(C)C1Cc3cccc4[nH]cc(c34)C21
InChIInChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16,21,24-25H,7H2,1-3H3
InChIKeyQMBUCWVILCOIEG-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.64
Rot. Bonds1

About 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone

1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone (PubChem CID 136649708) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone.

Molecular Properties

Compound Name1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone
PubChem CID136649708
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone
SMILESCC(=O)c1c(O)c2n(c1O)C(C)(C)C1Cc3cccc4[nH]cc(c34)C21
InChIInChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16,21,24-25H,7H2,1-3H3
InChIKeyQMBUCWVILCOIEG-UHFFFAOYSA-N
XLogP3.64
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone?
The IUPAC name of 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone (CID 136649708) is 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone.
What is the SMILES notation for 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone?
The canonical SMILES for 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone is CC(=O)c1c(O)c2n(c1O)C(C)(C)C1Cc3cccc4[nH]cc(c34)C21.
What is the InChIKey of 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone?
The InChIKey is QMBUCWVILCOIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16,21,24-25H,7H2,1-3H3.
What are the key properties of 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone?
1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone has a molecular weight of 336.39 g/mol, XLogP of 3.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone is sourced from PubChem (CID 136649708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).