1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone

C22H30N2O4 — CID 163026028

IUPAC1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone
SMILESCCC12CCC3N(C(C)=O)c4c(ccc(OC)c4O)C34CCN(CCC1O)C24
InChIInChI=1S/C22H30N2O4/c1-4-21-9-7-16-22(10-12-23(20(21)22)11-8-17(21)26)14-5-6-15(28-3)19(27)18(14)24(16)13(2)25/h5-6,16-17,20,26-27H,4,7-12H2,1-3H3
InChIKeyXYPHRTDTBOZCJF-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.40
Rot. Bonds2

About 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone

1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone (PubChem CID 163026028) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone.

Molecular Properties

Compound Name1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone
PubChem CID163026028
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone
SMILESCCC12CCC3N(C(C)=O)c4c(ccc(OC)c4O)C34CCN(CCC1O)C24
InChIInChI=1S/C22H30N2O4/c1-4-21-9-7-16-22(10-12-23(20(21)22)11-8-17(21)26)14-5-6-15(28-3)19(27)18(14)24(16)13(2)25/h5-6,16-17,20,26-27H,4,7-12H2,1-3H3
InChIKeyXYPHRTDTBOZCJF-UHFFFAOYSA-N
XLogP2.40
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone?
The IUPAC name of 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone (CID 163026028) is 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone.
What is the SMILES notation for 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone?
The canonical SMILES for 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone is CCC12CCC3N(C(C)=O)c4c(ccc(OC)c4O)C34CCN(CCC1O)C24.
What is the InChIKey of 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone?
The InChIKey is XYPHRTDTBOZCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-21-9-7-16-22(10-12-23(20(21)22)11-8-17(21)26)14-5-6-15(28-3)19(27)18(14)24(16)13(2)25/h5-6,16-17,20,26-27H,4,7-12H2,1-3H3.
What are the key properties of 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone?
1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone has a molecular weight of 386.49 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone is sourced from PubChem (CID 163026028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).