(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde

C22H25NO4 — CID 155051488

IUPAC(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde
SMILESCOc1cc2c(cc1C=O)[C@@H]1CCc3ccc(OC)c(OC)c3CN1CC2
InChIInChI=1S/C22H25NO4/c1-25-20-7-5-14-4-6-19-17-10-16(13-24)21(26-2)11-15(17)8-9-23(19)12-18(14)22(20)27-3/h5,7,10-11,13,19H,4,6,8-9,12H2,1-3H3/t19-/m0/s1
InChIKeyRVHDDDVSEUPKTP-IBGZPJMESA-N
MW367.45 g/mol
LogP3.57
Rot. Bonds4

About (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde

(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde (PubChem CID 155051488) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde.

Molecular Properties

Compound Name(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde
PubChem CID155051488
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde
SMILESCOc1cc2c(cc1C=O)[C@@H]1CCc3ccc(OC)c(OC)c3CN1CC2
InChIInChI=1S/C22H25NO4/c1-25-20-7-5-14-4-6-19-17-10-16(13-24)21(26-2)11-15(17)8-9-23(19)12-18(14)22(20)27-3/h5,7,10-11,13,19H,4,6,8-9,12H2,1-3H3/t19-/m0/s1
InChIKeyRVHDDDVSEUPKTP-IBGZPJMESA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde with MolForge

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Related Compounds

(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene
CID 130387400
(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride
CID 154940670
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
2,3,9,10-tetrakis(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731866
(2R,3R,11bS)-2-hydroxy-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-10-carbaldehyde
CID 143406432
[2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate
CID 68953622
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 10738745
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
CID 164619697
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
CID 164617470

Frequently Asked Questions

What is the IUPAC name of (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde?
The IUPAC name of (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde (CID 155051488) is (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde.
What is the SMILES notation for (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde?
The canonical SMILES for (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde is COc1cc2c(cc1C=O)[C@@H]1CCc3ccc(OC)c(OC)c3CN1CC2.
What is the InChIKey of (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde?
The InChIKey is RVHDDDVSEUPKTP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-20-7-5-14-4-6-19-17-10-16(13-24)21(26-2)11-15(17)8-9-23(19)12-18(14)22(20)27-3/h5,7,10-11,13,19H,4,6,8-9,12H2,1-3H3/t19-/m0/s1.
What are the key properties of (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde?
(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde has a molecular weight of 367.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde is sourced from PubChem (CID 155051488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).