[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

C21H22N2O3 — CID 154828443

IUPAC[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
SMILESCC(=O)OC1C2[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@H](C=O)[C@@H](C)N13
InChIInChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20?,21+/m1/s1
InChIKeyGDXJMOGWONJRHL-HOHOTGRQSA-N
MW350.42 g/mol
LogP2.25
Rot. Bonds2

About [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate (PubChem CID 154828443) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
PubChem CID154828443
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
SMILESCC(=O)OC1C2[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@H](C=O)[C@@H](C)N13
InChIInChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20?,21+/m1/s1
InChIKeyGDXJMOGWONJRHL-HOHOTGRQSA-N
XLogP2.25
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate with MolForge

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Related Compounds

[(1R,10S,12R,13S,14R,16S,17R,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 638250
[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 167996162
[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 131676012
[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163160215
[(13E)-13-ethylidene-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 5479057
[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042620
[(1R,10S,12R,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042621
(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid
CID 163194991
[(1R,10S,13R,14S,16S)-13-formyl-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 138966938
[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 171041803
methyl (1R,10S,13E,16S)-13-ethylidene-16-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 102004590
(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde
CID 102382647

Frequently Asked Questions

What is the IUPAC name of [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
The IUPAC name of [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate (CID 154828443) is [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate.
What is the SMILES notation for [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
The canonical SMILES for [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate is CC(=O)OC1C2[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@H](C=O)[C@@H](C)N13.
What is the InChIKey of [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
The InChIKey is GDXJMOGWONJRHL-HOHOTGRQSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20?,21+/m1/s1.
What are the key properties of [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate?
[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate has a molecular weight of 350.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate is sourced from PubChem (CID 154828443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).