(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde

C17H19NO4 — CID 52947353

IUPAC(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde
SMILESO=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13
InChIInChI=1S/C17H19NO4/c19-9-18-6-5-17-8-10(20)1-2-12(17)13(18)7-11-14(21)3-4-15(22)16(11)17/h3-4,9,12-13,21-22H,1-2,5-8H2/t12-,13+,17-/m0/s1
InChIKeyOKGUGNHKQJGQIN-AHIWAGSCSA-N
MW301.34 g/mol
LogP1.49
Rot. Bonds1

About (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde

(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde (PubChem CID 52947353) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde.

Molecular Properties

Compound Name(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde
PubChem CID52947353
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde
SMILESO=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13
InChIInChI=1S/C17H19NO4/c19-9-18-6-5-17-8-10(20)1-2-12(17)13(18)7-11-14(21)3-4-15(22)16(11)17/h3-4,9,12-13,21-22H,1-2,5-8H2/t12-,13+,17-/m0/s1
InChIKeyOKGUGNHKQJGQIN-AHIWAGSCSA-N
XLogP1.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde with MolForge

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Related Compounds

4,14-dihydroxy-6-keto-N-methylmorphinan
CID 13145936
(1R,9R,10S)-3-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13559314
(10S)-17-(cyclopropylmethyl)-3-hydroxy-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44401057
(1R,9R,10S)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44401653
(1S,9R,10R,12R)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 76070513
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104977
(1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14659350
(9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44339475
[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497633
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 58497683
cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate
CID 58497701
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone
CID 58497721

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde?
The IUPAC name of (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde (CID 52947353) is (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde.
What is the SMILES notation for (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde?
The canonical SMILES for (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde is O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13.
What is the InChIKey of (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde?
The InChIKey is OKGUGNHKQJGQIN-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H19NO4/c19-9-18-6-5-17-8-10(20)1-2-12(17)13(18)7-11-14(21)3-4-15(22)16(11)17/h3-4,9,12-13,21-22H,1-2,5-8H2/t12-,13+,17-/m0/s1.
What are the key properties of (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde?
(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde has a molecular weight of 301.34 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde is sourced from PubChem (CID 52947353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).