(12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde

C22H26N2O3 — CID 134833105

IUPAC(12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde
SMILESCC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1N(COC)C(=O)CC2
InChIInChI=1S/C22H26N2O3/c1-3-22-10-6-12-23-16(14-25)13-18(21(22)23)17-7-4-5-8-19(17)24(15-27-2)20(26)9-11-22/h4-5,7-8,13-14H,3,6,9-12,15H2,1-2H3/t22-/m1/s1
InChIKeyMXFJBJAUOKZMOV-JOCHJYFZSA-N
MW366.46 g/mol
LogP4.14
Rot. Bonds4

About (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde

(12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde (PubChem CID 134833105) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde.

Molecular Properties

Compound Name(12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde
PubChem CID134833105
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde
SMILESCC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1N(COC)C(=O)CC2
InChIInChI=1S/C22H26N2O3/c1-3-22-10-6-12-23-16(14-25)13-18(21(22)23)17-7-4-5-8-19(17)24(15-27-2)20(26)9-11-22/h4-5,7-8,13-14H,3,6,9-12,15H2,1-2H3/t22-/m1/s1
InChIKeyMXFJBJAUOKZMOV-JOCHJYFZSA-N
XLogP4.14
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde with MolForge

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Related Compounds

(12R)-8,12-diethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
CID 11848175
5-(methoxymethyl)-1-phenyl-2,3-dihydro-1,5-benzodiazepin-4-one
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1-(methoxymethyl)-4-methyl-3H-quinoxalin-2-one
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7-methoxy-5-(methoxymethyl)-1-phenyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 21201552
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
15-ethyl-8-hydroxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2,4,6-trien-18-one
CID 78155425
(8S,15R)-15-ethyl-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2,4,6-trien-18-one
CID 72715580
(8S,15R,19S)-15-ethyl-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2,4,6-trien-18-one
CID 134952791
1-(4-piperidin-1-ylbutyl)-3,4-dihydro-1-benzazepine-2,5-dione
CID 68585872
(6aS)-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
1,3-bis(methoxymethyl)-2,6-dioxopyrimidine-4-carbaldehyde
CID 102394644
1-[2-(methoxymethyl)phenyl]piperidine-2,4-dione
CID 79516147

Frequently Asked Questions

What is the IUPAC name of (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
The IUPAC name of (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde (CID 134833105) is (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde.
What is the SMILES notation for (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
The canonical SMILES for (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde is CC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1N(COC)C(=O)CC2.
What is the InChIKey of (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
The InChIKey is MXFJBJAUOKZMOV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-22-10-6-12-23-16(14-25)13-18(21(22)23)17-7-4-5-8-19(17)24(15-27-2)20(26)9-11-22/h4-5,7-8,13-14H,3,6,9-12,15H2,1-2H3/t22-/m1/s1.
What are the key properties of (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
(12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde has a molecular weight of 366.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-ethyl-8-(methoxymethyl)-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde is sourced from PubChem (CID 134833105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).