2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H25N3O2 — CID 155497021

IUPAC2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1C[C@@H](O)[C@@]3(C1)[C@H](CO)[C@H]3c1ccccc1)CCCC2
InChIInChI=1S/C23H25N3O2/c24-11-17-10-16-8-4-5-9-19(16)25-22(17)26-12-20(28)23(14-26)18(13-27)21(23)15-6-2-1-3-7-15/h1-3,6-7,10,18,20-21,27-28H,4-5,8-9,12-14H2/t18-,20-,21-,23-/m1/s1
InChIKeyYFVMNRAWQDEGLR-KTDPBYDISA-N
MW375.47 g/mol
LogP2.41
Rot. Bonds3

About 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 155497021) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID155497021
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1C[C@@H](O)[C@@]3(C1)[C@H](CO)[C@H]3c1ccccc1)CCCC2
InChIInChI=1S/C23H25N3O2/c24-11-17-10-16-8-4-5-9-19(16)25-22(17)26-12-20(28)23(14-26)18(13-27)21(23)15-6-2-1-3-7-15/h1-3,6-7,10,18,20-21,27-28H,4-5,8-9,12-14H2/t18-,20-,21-,23-/m1/s1
InChIKeyYFVMNRAWQDEGLR-KTDPBYDISA-N
XLogP2.41
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 155497021) is 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1N1C[C@@H](O)[C@@]3(C1)[C@H](CO)[C@H]3c1ccccc1)CCCC2.
What is the InChIKey of 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YFVMNRAWQDEGLR-KTDPBYDISA-N. The full InChI is InChI=1S/C23H25N3O2/c24-11-17-10-16-8-4-5-9-19(16)25-22(17)26-12-20(28)23(14-26)18(13-27)21(23)15-6-2-1-3-7-15/h1-3,6-7,10,18,20-21,27-28H,4-5,8-9,12-14H2/t18-,20-,21-,23-/m1/s1.
What are the key properties of 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 375.47 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 155497021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).