(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde

C18H23NO2 — CID 154087976

IUPAC(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
SMILESCOc1cccc2c1[C@@]13CCCC[C@H]1[C@@H](C2)N(C=O)CC3
InChIInChI=1S/C18H23NO2/c1-21-16-7-4-5-13-11-15-14-6-2-3-8-18(14,17(13)16)9-10-19(15)12-20/h4-5,7,12,14-15H,2-3,6,8-11H2,1H3/t14-,15+,18+/m0/s1
InChIKeyHUPPMZAZDPCPDA-HDMKZQKVSA-N
MW285.39 g/mol
LogP2.91
Rot. Bonds2

About (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde

(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde (PubChem CID 154087976) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde.

Molecular Properties

Compound Name(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
PubChem CID154087976
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
SMILESCOc1cccc2c1[C@@]13CCCC[C@H]1[C@@H](C2)N(C=O)CC3
InChIInChI=1S/C18H23NO2/c1-21-16-7-4-5-13-11-15-14-6-2-3-8-18(14,17(13)16)9-10-19(15)12-20/h4-5,7,12,14-15H,2-3,6,8-11H2,1H3/t14-,15+,18+/m0/s1
InChIKeyHUPPMZAZDPCPDA-HDMKZQKVSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
CID 22810375
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 22796873
(2R)-2-(2,6-dimethoxyphenyl)piperidine-1-carbaldehyde
CID 124500754
(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde;(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 160955049
(1R,9R,10R)-4-methoxy-17-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10065431
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4-diol;hydrochloride
CID 6916339
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 14357532
(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine
CID 167621389
benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
CID 66960845
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
The IUPAC name of (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde (CID 154087976) is (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde.
What is the SMILES notation for (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
The canonical SMILES for (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde is COc1cccc2c1[C@@]13CCCC[C@H]1[C@@H](C2)N(C=O)CC3.
What is the InChIKey of (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
The InChIKey is HUPPMZAZDPCPDA-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H23NO2/c1-21-16-7-4-5-13-11-15-14-6-2-3-8-18(14,17(13)16)9-10-19(15)12-20/h4-5,7,12,14-15H,2-3,6,8-11H2,1H3/t14-,15+,18+/m0/s1.
What are the key properties of (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde has a molecular weight of 285.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde is sourced from PubChem (CID 154087976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).