1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

C21H28N2O3 — CID 3083986

IUPAC1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
SMILESCC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4[C@@H](O)C1)[C@H]32
InChIInChI=1S/C21H28N2O3/c1-3-20-8-5-10-22-11-9-21(19(20)22)14-6-4-7-15(25)17(14)23(13(2)24)18(21)16(26)12-20/h4,6-7,16,18-19,25-26H,3,5,8-12H2,1-2H3/t16-,18+,19+,20+,21+/m0/s1
InChIKeyRQFIKBUKOZJEMU-OUJGAGHGSA-N
MW356.47 g/mol
LogP2.39
Rot. Bonds1

About 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone (PubChem CID 3083986) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
PubChem CID3083986
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
SMILESCC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4[C@@H](O)C1)[C@H]32
InChIInChI=1S/C21H28N2O3/c1-3-20-8-5-10-22-11-9-21(19(20)22)14-6-4-7-15(25)17(14)23(13(2)24)18(21)16(26)12-20/h4,6-7,16,18-19,25-26H,3,5,8-12H2,1-2H3/t16-,18+,19+,20+,21+/m0/s1
InChIKeyRQFIKBUKOZJEMU-OUJGAGHGSA-N
XLogP2.39
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone (CID 3083986) is 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone is CC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4[C@@H](O)C1)[C@H]32.
What is the InChIKey of 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?
The InChIKey is RQFIKBUKOZJEMU-OUJGAGHGSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-20-8-5-10-22-11-9-21(19(20)22)14-6-4-7-15(25)17(14)23(13(2)24)18(21)16(26)12-20/h4,6-7,16,18-19,25-26H,3,5,8-12H2,1-2H3/t16-,18+,19+,20+,21+/m0/s1.
What are the key properties of 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?
1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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 356.47 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-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 3083986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).