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

C22H29NO4 — CID 67519217

IUPAC[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate
SMILESO=C(O)OC(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCC1
InChIInChI=1S/C22H29NO4/c24-21(25)27-20(14-4-3-5-14)26-16-8-7-15-12-19-17-6-1-2-9-22(17,10-11-23-19)18(15)13-16/h7-8,13-14,17,19-20,23H,1-6,9-12H2,(H,24,25)/t17-,19+,20?,22+/m0/s1
InChIKeyUXCDHBIMWURNDJ-OGNXIXBOSA-N
MW371.48 g/mol
LogP4.23
Rot. Bonds4

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

[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate (PubChem CID 67519217) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate.

Molecular Properties

Compound Name[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate
PubChem CID67519217
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate
SMILESO=C(O)OC(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCC1
InChIInChI=1S/C22H29NO4/c24-21(25)27-20(14-4-3-5-14)26-16-8-7-15-12-19-17-6-1-2-9-22(17,10-11-23-19)18(15)13-16/h7-8,13-14,17,19-20,23H,1-6,9-12H2,(H,24,25)/t17-,19+,20?,22+/m0/s1
InChIKeyUXCDHBIMWURNDJ-OGNXIXBOSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.23
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 [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
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
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[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
[(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,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670
[(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,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
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
[(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 2-propylpentanoate
CID 67519185

Frequently Asked Questions

What is the IUPAC name of [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate?
The IUPAC name of [[(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) is [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate.
What is the SMILES notation for [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate?
The canonical SMILES for [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate is O=C(O)OC(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCC1.
What is the InChIKey of [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate?
The InChIKey is UXCDHBIMWURNDJ-OGNXIXBOSA-N. The full InChI is InChI=1S/C22H29NO4/c24-21(25)27-20(14-4-3-5-14)26-16-8-7-15-12-19-17-6-1-2-9-22(17,10-11-23-19)18(15)13-16/h7-8,13-14,17,19-20,23H,1-6,9-12H2,(H,24,25)/t17-,19+,20?,22+/m0/s1.
What are the key properties of [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate?
[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate has a molecular weight of 371.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate is sourced from PubChem (CID 67519217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).