[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

C25H35NO4 — CID 67519173

IUPAC[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
SMILESCC(OC(=O)O)(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCCCC1
InChIInChI=1S/C25H35NO4/c1-24(30-23(27)28,18-7-3-2-4-8-18)29-19-11-10-17-15-22-20-9-5-6-12-25(20,13-14-26-22)21(17)16-19/h10-11,16,18,20,22,26H,2-9,12-15H2,1H3,(H,27,28)/t20-,22+,24?,25+/m0/s1
InChIKeyGPDSUSLMZJGZOZ-ISPSJSMHSA-N
MW413.56 g/mol
LogP5.40
Rot. Bonds4

About [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

[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 (PubChem CID 67519173) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67519173
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name[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
SMILESCC(OC(=O)O)(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCCCC1
InChIInChI=1S/C25H35NO4/c1-24(30-23(27)28,18-7-3-2-4-8-18)29-19-11-10-17-15-22-20-9-5-6-12-25(20,13-14-26-22)21(17)16-19/h10-11,16,18,20,22,26H,2-9,12-15H2,1H3,(H,27,28)/t20-,22+,24?,25+/m0/s1
InChIKeyGPDSUSLMZJGZOZ-ISPSJSMHSA-N
XLogP5.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.40
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,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-cyclohexylethyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(OC(=O)O)(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCCCC1.
What is the InChIKey of [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?
The InChIKey is GPDSUSLMZJGZOZ-ISPSJSMHSA-N. The full InChI is InChI=1S/C25H35NO4/c1-24(30-23(27)28,18-7-3-2-4-8-18)29-19-11-10-17-15-22-20-9-5-6-12-25(20,13-14-26-22)21(17)16-19/h10-11,16,18,20,22,26H,2-9,12-15H2,1H3,(H,27,28)/t20-,22+,24?,25+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 413.56 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67519173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).