ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C28H35N5O3 — CID 171849555

IUPACethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ccc5c(c4)C(=O)N(C)C5)CC3)C2)C1
InChIInChI=1S/C28H35N5O3/c1-3-36-27(35)33-18-28(19-33)9-8-22(16-28)31-11-13-32(14-12-31)25-23(5-4-10-29-25)20-6-7-21-17-30(2)26(34)24(21)15-20/h4-7,10,15,22H,3,8-9,11-14,16-19H2,1-2H3/t22-/m1/s1
InChIKeyUJEHISBICSXCSR-JOCHJYFZSA-N
MW489.62 g/mol
LogP3.47
Rot. Bonds4

About ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849555) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171849555
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nameethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ccc5c(c4)C(=O)N(C)C5)CC3)C2)C1
InChIInChI=1S/C28H35N5O3/c1-3-36-27(35)33-18-28(19-33)9-8-22(16-28)31-11-13-32(14-12-31)25-23(5-4-10-29-25)20-6-7-21-17-30(2)26(34)24(21)15-20/h4-7,10,15,22H,3,8-9,11-14,16-19H2,1-2H3/t22-/m1/s1
InChIKeyUJEHISBICSXCSR-JOCHJYFZSA-N
XLogP3.47
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849555) is ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ccc5c(c4)C(=O)N(C)C5)CC3)C2)C1.
What is the InChIKey of ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is UJEHISBICSXCSR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-3-36-27(35)33-18-28(19-33)9-8-22(16-28)31-11-13-32(14-12-31)25-23(5-4-10-29-25)20-6-7-21-17-30(2)26(34)24(21)15-20/h4-7,10,15,22H,3,8-9,11-14,16-19H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[4-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).