(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde

C19H23NO2 — CID 13316688

IUPAC(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
SMILESCOc1ccc2c(c1)[C@@]13CC=C(C=O)C[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C19H23NO2/c1-20-8-7-19-6-5-13(12-21)9-17(19)18(20)10-14-3-4-15(22-2)11-16(14)19/h3-5,11-12,17-18H,6-10H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyDYFJYLJLJRNDLF-OTWHNJEPSA-N
MW297.40 g/mol
LogP2.73
Rot. Bonds2

About (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde

(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde (PubChem CID 13316688) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde.

Molecular Properties

Compound Name(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
PubChem CID13316688
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
SMILESCOc1ccc2c(c1)[C@@]13CC=C(C=O)C[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C19H23NO2/c1-20-8-7-19-6-5-13(12-21)9-17(19)18(20)10-14-3-4-15(22-2)11-16(14)19/h3-5,11-12,17-18H,6-10H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyDYFJYLJLJRNDLF-OTWHNJEPSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde with MolForge

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Related Compounds

(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
CID 98522553
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol
CID 70517035
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
(1S,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 14698185
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 628652
(1'S,9'S,10'S)-4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]
CID 98103194

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde?
The IUPAC name of (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde (CID 13316688) is (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde.
What is the SMILES notation for (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde?
The canonical SMILES for (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde is COc1ccc2c(c1)[C@@]13CC=C(C=O)C[C@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde?
The InChIKey is DYFJYLJLJRNDLF-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H23NO2/c1-20-8-7-19-6-5-13(12-21)9-17(19)18(20)10-14-3-4-15(22-2)11-16(14)19/h3-5,11-12,17-18H,6-10H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde?
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde has a molecular weight of 297.40 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde is sourced from PubChem (CID 13316688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).