4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde

C18H19NO3S — CID 141495733

IUPAC4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde
SMILESCOc1ccc(OC)c2c1CC1c3cc(C=O)sc3CCN1C2
InChIInChI=1S/C18H19NO3S/c1-21-16-3-4-17(22-2)14-9-19-6-5-18-13(7-11(10-20)23-18)15(19)8-12(14)16/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyOWPQICBCRWDDNM-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.23
Rot. Bonds3

About 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde

4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde (PubChem CID 141495733) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde.

Molecular Properties

Compound Name4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde
PubChem CID141495733
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde
SMILESCOc1ccc(OC)c2c1CC1c3cc(C=O)sc3CCN1C2
InChIInChI=1S/C18H19NO3S/c1-21-16-3-4-17(22-2)14-9-19-6-5-18-13(7-11(10-20)23-18)15(19)8-12(14)16/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyOWPQICBCRWDDNM-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 130387400
4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene
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(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 71109798
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CID 155051488
(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
CID 72700314
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CID 139343003
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
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CID 46185069
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CID 175731940
13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
CID 123912637

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde?
The IUPAC name of 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde (CID 141495733) is 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde.
What is the SMILES notation for 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde?
The canonical SMILES for 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde is COc1ccc(OC)c2c1CC1c3cc(C=O)sc3CCN1C2.
What is the InChIKey of 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde?
The InChIKey is OWPQICBCRWDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-21-16-3-4-17(22-2)14-9-19-6-5-18-13(7-11(10-20)23-18)15(19)8-12(14)16/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde?
4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde has a molecular weight of 329.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde is sourced from PubChem (CID 141495733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).