(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde

C21H23NO5 — CID 11793456

IUPAC(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C=O
InChIInChI=1S/C21H23NO5/c1-24-18-7-12-5-16-15-10-21(27-4)19(25-2)8-13(15)6-17(22(16)11-23)14(12)9-20(18)26-3/h7-11,16-17H,5-6H2,1-4H3/t16-,17-/m0/s1
InChIKeyTUJOYWIDYAWGQR-IRXDYDNUSA-N
MW369.42 g/mol
LogP3.07
Rot. Bonds5

About (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde

(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde (PubChem CID 11793456) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde.

Molecular Properties

Compound Name(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
PubChem CID11793456
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C=O
InChIInChI=1S/C21H23NO5/c1-24-18-7-12-5-16-15-10-21(27-4)19(25-2)8-13(15)6-17(22(16)11-23)14(12)9-20(18)26-3/h7-11,16-17H,5-6H2,1-4H3/t16-,17-/m0/s1
InChIKeyTUJOYWIDYAWGQR-IRXDYDNUSA-N
XLogP3.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde with MolForge

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Related Compounds

(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 101006568
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
(1S)-1-(deuteriomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 102185790
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one
CID 71653484
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde?
The IUPAC name of (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde (CID 11793456) is (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde.
What is the SMILES notation for (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde?
The canonical SMILES for (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde is COc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C=O.
What is the InChIKey of (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde?
The InChIKey is TUJOYWIDYAWGQR-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23NO5/c1-24-18-7-12-5-16-15-10-21(27-4)19(25-2)8-13(15)6-17(22(16)11-23)14(12)9-20(18)26-3/h7-11,16-17H,5-6H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde?
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde has a molecular weight of 369.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde is sourced from PubChem (CID 11793456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).