(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol

C23H35N3O3 — CID 155998416

IUPAC(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
SMILESCC(C)n1nccc1CN1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C23H35N3O3/c1-18(2)26-20(11-13-24-26)16-25-14-7-3-4-8-19-9-5-6-10-23(19)29-17-22(28)21(27)12-15-25/h5-6,9-11,13,18,21-22,27-28H,3-4,7-8,12,14-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyXGXGLBPQLXXKCM-FCHUYYIVSA-N
MW401.55 g/mol
LogP3.18
Rot. Bonds3

About (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol

(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol (PubChem CID 155998416) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
PubChem CID155998416
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
SMILESCC(C)n1nccc1CN1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C23H35N3O3/c1-18(2)26-20(11-13-24-26)16-25-14-7-3-4-8-19-9-5-6-10-23(19)29-17-22(28)21(27)12-15-25/h5-6,9-11,13,18,21-22,27-28H,3-4,7-8,12,14-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyXGXGLBPQLXXKCM-FCHUYYIVSA-N
XLogP3.18
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol?
The IUPAC name of (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol (CID 155998416) is (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol.
What is the SMILES notation for (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol?
The canonical SMILES for (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol is CC(C)n1nccc1CN1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol?
The InChIKey is XGXGLBPQLXXKCM-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-18(2)26-20(11-13-24-26)16-25-14-7-3-4-8-19-9-5-6-10-23(19)29-17-22(28)21(27)12-15-25/h5-6,9-11,13,18,21-22,27-28H,3-4,7-8,12,14-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol?
(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol has a molecular weight of 401.55 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol is sourced from PubChem (CID 155998416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).