16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde

C20H24N2O2 — CID 75148940

IUPAC16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde
SMILESCCC1CC2CC3c4c(C=O)c5cc(OC)ccc5n4CN(C2)C13
InChIInChI=1S/C20H24N2O2/c1-3-13-6-12-7-16-19(13)21(9-12)11-22-18-5-4-14(24-2)8-15(18)17(10-23)20(16)22/h4-5,8,10,12-13,16,19H,3,6-7,9,11H2,1-2H3
InChIKeyLMCFLZDRZRNFNJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.64
Rot. Bonds3

About 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde

16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde (PubChem CID 75148940) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde.

Molecular Properties

Compound Name16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde
PubChem CID75148940
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde
SMILESCCC1CC2CC3c4c(C=O)c5cc(OC)ccc5n4CN(C2)C13
InChIInChI=1S/C20H24N2O2/c1-3-13-6-12-7-16-19(13)21(9-12)11-22-18-5-4-14(24-2)8-15(18)17(10-23)20(16)22/h4-5,8,10,12-13,16,19H,3,6-7,9,11H2,1-2H3
InChIKeyLMCFLZDRZRNFNJ-UHFFFAOYSA-N
XLogP3.64
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 74766726
methyl (1R,15S,17S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 86303324
2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline
CID 123348026
ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 86302835
2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 86303629
3,10-dimethoxy-6-propyl-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
CID 10360443
2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid
CID 88559553
(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
CID 638243
ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 90125705
4-[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]-6-methoxy-1H-pyridin-2-one
CID 172506155
1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229
methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 123231492

Frequently Asked Questions

What is the IUPAC name of 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde?
The IUPAC name of 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde (CID 75148940) is 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde.
What is the SMILES notation for 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde?
The canonical SMILES for 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde is CCC1CC2CC3c4c(C=O)c5cc(OC)ccc5n4CN(C2)C13.
What is the InChIKey of 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde?
The InChIKey is LMCFLZDRZRNFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-13-6-12-7-16-19(13)21(9-12)11-22-18-5-4-14(24-2)8-15(18)17(10-23)20(16)22/h4-5,8,10,12-13,16,19H,3,6-7,9,11H2,1-2H3.
What are the key properties of 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde?
16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde has a molecular weight of 324.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde is sourced from PubChem (CID 75148940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).