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

C18H23NO2 — CID 71285765

IUPAC2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3
InChIInChI=1S/C18H23NO2/c20-17(21)10-12-4-5-13-11-16-14-3-1-2-6-18(14,7-8-19-16)15(13)9-12/h4-5,9,14,16,19H,1-3,6-8,10-11H2,(H,20,21)/t14-,16-,18-/m1/s1
InChIKeyVSPIKNGDYICQHY-QGPMSJSTSA-N
MW285.39 g/mol
LogP2.66
Rot. Bonds2

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

2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid (PubChem CID 71285765) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
PubChem CID71285765
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3
InChIInChI=1S/C18H23NO2/c20-17(21)10-12-4-5-13-11-16-14-3-1-2-6-18(14,7-8-19-16)15(13)9-12/h4-5,9,14,16,19H,1-3,6-8,10-11H2,(H,20,21)/t14-,16-,18-/m1/s1
InChIKeyVSPIKNGDYICQHY-QGPMSJSTSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid?
The IUPAC name of 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) is 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid is O=C(O)Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3.
What is the InChIKey of 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid?
The InChIKey is VSPIKNGDYICQHY-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H23NO2/c20-17(21)10-12-4-5-13-11-16-14-3-1-2-6-18(14,7-8-19-16)15(13)9-12/h4-5,9,14,16,19H,1-3,6-8,10-11H2,(H,20,21)/t14-,16-,18-/m1/s1.
What are the key properties of 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid?
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid has a molecular weight of 285.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid is sourced from PubChem (CID 71285765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).