(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde

C19H23NO4 — CID 174627057

IUPAC(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde
SMILESCOc1cc(C=O)c2c(c1OC)[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C19H23NO4/c1-23-16-7-11(10-21)13-8-15-14-4-3-12(22)9-19(14,5-6-20-15)17(13)18(16)24-2/h7,10,14-15,20H,3-6,8-9H2,1-2H3/t14-,15+,19-/m0/s1
InChIKeyRROHTCCXSLTDBH-KHYOSLBOSA-N
MW329.40 g/mol
LogP2.04
Rot. Bonds3

About (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde

(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde (PubChem CID 174627057) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde.

Molecular Properties

Compound Name(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde
PubChem CID174627057
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde
SMILESCOc1cc(C=O)c2c(c1OC)[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C19H23NO4/c1-23-16-7-11(10-21)13-8-15-14-4-3-12(22)9-19(14,5-6-20-15)17(13)18(16)24-2/h7,10,14-15,20H,3-6,8-9H2,1-2H3/t14-,15+,19-/m0/s1
InChIKeyRROHTCCXSLTDBH-KHYOSLBOSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde with MolForge

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Related Compounds

5-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 591841
(1S,9R,10R)-6-bromo-3-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 22217038
(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
CID 174694724
N-[(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]benzamide
CID 90769482
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
(1R,9R)-4-methoxy-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 121267197
(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88989068
(1R,9S,10R)-4,5-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 11415799
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
CID 70577141
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
6-(cyclopropylmethyl)-4-methoxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90259590

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde?
The IUPAC name of (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde (CID 174627057) is (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde.
What is the SMILES notation for (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde?
The canonical SMILES for (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde is COc1cc(C=O)c2c(c1OC)[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3.
What is the InChIKey of (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde?
The InChIKey is RROHTCCXSLTDBH-KHYOSLBOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-23-16-7-11(10-21)13-8-15-14-4-3-12(22)9-19(14,5-6-20-15)17(13)18(16)24-2/h7,10,14-15,20H,3-6,8-9H2,1-2H3/t14-,15+,19-/m0/s1.
What are the key properties of (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde?
(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde has a molecular weight of 329.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde is sourced from PubChem (CID 174627057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).