[1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate

C29H36N4O7 — CID 118113821

IUPAC[1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate
SMILESCCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CN1CC(OC(=O)O)C1
InChIInChI=1S/C29H36N4O7/c1-4-18-10-20(9-17(2)26(18)38-16-22(34)13-33-14-23(15-33)39-29(35)36)27-31-28(40-32-27)21-11-24(19-7-5-6-8-19)30-25(12-21)37-3/h9-12,19,22-23,34H,4-8,13-16H2,1-3H3,(H,35,36)/t22-/m0/s1
InChIKeyNBMYCBXNESNMRY-QFIPXVFZSA-N
MW552.63 g/mol
LogP4.45
Rot. Bonds11

About [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate

[1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 118113821) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate
PubChem CID118113821
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Name[1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate
SMILESCCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CN1CC(OC(=O)O)C1
InChIInChI=1S/C29H36N4O7/c1-4-18-10-20(9-17(2)26(18)38-16-22(34)13-33-14-23(15-33)39-29(35)36)27-31-28(40-32-27)21-11-24(19-7-5-6-8-19)30-25(12-21)37-3/h9-12,19,22-23,34H,4-8,13-16H2,1-3H3,(H,35,36)/t22-/m0/s1
InChIKeyNBMYCBXNESNMRY-QFIPXVFZSA-N
XLogP4.45
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate (CID 118113821) is [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate is CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CN1CC(OC(=O)O)C1.
What is the InChIKey of [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate?
The InChIKey is NBMYCBXNESNMRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-4-18-10-20(9-17(2)26(18)38-16-22(34)13-33-14-23(15-33)39-29(35)36)27-31-28(40-32-27)21-11-24(19-7-5-6-8-19)30-25(12-21)37-3/h9-12,19,22-23,34H,4-8,13-16H2,1-3H3,(H,35,36)/t22-/m0/s1.
What are the key properties of [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate?
[1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 552.63 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118113821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).