[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate

C21H29NO4 — CID 89422521

IUPAC[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
SMILESCC(C)C(OC(=O)O)Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3
InChIInChI=1S/C21H29NO4/c1-13(2)19(26-20(23)24)25-15-7-6-14-11-18-16-5-3-4-8-21(16,9-10-22-18)17(14)12-15/h6-7,12-13,16,18-19,22H,3-5,8-11H2,1-2H3,(H,23,24)/t16-,18-,19?,21-/m1/s1
InChIKeyLOCQBHGUJYPVKP-RECOEVNISA-N
MW359.47 g/mol
LogP4.09
Rot. Bonds4

About [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate

[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate (PubChem CID 89422521) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
PubChem CID89422521
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
SMILESCC(C)C(OC(=O)O)Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3
InChIInChI=1S/C21H29NO4/c1-13(2)19(26-20(23)24)25-15-7-6-14-11-18-16-5-3-4-8-21(16,9-10-22-18)17(14)12-15/h6-7,12-13,16,18-19,22H,3-5,8-11H2,1-2H3,(H,23,24)/t16-,18-,19?,21-/m1/s1
InChIKeyLOCQBHGUJYPVKP-RECOEVNISA-N
XLogP4.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate with MolForge

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Related Compounds

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
[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate
CID 67519217
[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-cyclohexylethyl] hydrogen carbonate
CID 67519173
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[(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
[(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
[(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,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate?
The IUPAC name of [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate (CID 89422521) is [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate.
What is the SMILES notation for [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate?
The canonical SMILES for [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate is CC(C)C(OC(=O)O)Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3.
What is the InChIKey of [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate?
The InChIKey is LOCQBHGUJYPVKP-RECOEVNISA-N. The full InChI is InChI=1S/C21H29NO4/c1-13(2)19(26-20(23)24)25-15-7-6-14-11-18-16-5-3-4-8-21(16,9-10-22-18)17(14)12-15/h6-7,12-13,16,18-19,22H,3-5,8-11H2,1-2H3,(H,23,24)/t16-,18-,19?,21-/m1/s1.
What are the key properties of [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate?
[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate has a molecular weight of 359.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate is sourced from PubChem (CID 89422521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).