[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid

C22H31NO6 — CID 25073229

IUPAC[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
SMILESCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.O=CO
InChIInChI=1S/C21H29NO4.CH2O2/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;2-1-3/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1H,(H,2,3)/t17-,19-,21+;/m1./s1
InChIKeyWKIGWXVHSFGXME-YNCXZEGQSA-N
MW405.49 g/mol
LogP3.63
Rot. Bonds4

About [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid

[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid (PubChem CID 25073229) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid.

Molecular Properties

Compound Name[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
PubChem CID25073229
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
SMILESCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.O=CO
InChIInChI=1S/C21H29NO4.CH2O2/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;2-1-3/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1H,(H,2,3)/t17-,19-,21+;/m1./s1
InChIKeyWKIGWXVHSFGXME-YNCXZEGQSA-N
XLogP3.63
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
CID 161007706
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2-hydroxybenzoic acid
CID 25074151
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
CID 59315788
[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
CID 144540190
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
CID 67519493

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid?
The IUPAC name of [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid (CID 25073229) is [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid.
What is the SMILES notation for [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid?
The canonical SMILES for [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid is CC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.O=CO.
What is the InChIKey of [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid?
The InChIKey is WKIGWXVHSFGXME-YNCXZEGQSA-N. The full InChI is InChI=1S/C21H29NO4.CH2O2/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;2-1-3/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1H,(H,2,3)/t17-,19-,21+;/m1./s1.
What are the key properties of [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid?
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid has a molecular weight of 405.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid is sourced from PubChem (CID 25073229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).