4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile

C22H25N3O2 — CID 58146430

IUPAC4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C22H25N3O2/c23-6-2-5-19(26)17-12-24-18-4-1-3-16(18)21(17)25-20-14-7-13-8-15(20)11-22(27,9-13)10-14/h1,3,12-15,20,27H,2,4-5,7-11H2,(H,24,25)/t13?,14-,15+,20?,22?
InChIKeyQPMQJARIFBOIOV-VFMZQUGPSA-N
MW363.46 g/mol
LogP3.49
Rot. Bonds5

About 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile

4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile (PubChem CID 58146430) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile
PubChem CID58146430
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C22H25N3O2/c23-6-2-5-19(26)17-12-24-18-4-1-3-16(18)21(17)25-20-14-7-13-8-15(20)11-22(27,9-13)10-14/h1,3,12-15,20,27H,2,4-5,7-11H2,(H,24,25)/t13?,14-,15+,20?,22?
InChIKeyQPMQJARIFBOIOV-VFMZQUGPSA-N
XLogP3.49
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile?
The IUPAC name of 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile (CID 58146430) is 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile?
The canonical SMILES for 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile is N#CCCC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2.
What is the InChIKey of 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile?
The InChIKey is QPMQJARIFBOIOV-VFMZQUGPSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-6-2-5-19(26)17-12-24-18-4-1-3-16(18)21(17)25-20-14-7-13-8-15(20)11-22(27,9-13)10-14/h1,3,12-15,20,27H,2,4-5,7-11H2,(H,24,25)/t13?,14-,15+,20?,22?.
What are the key properties of 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile?
4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile has a molecular weight of 363.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-4-oxobutanenitrile is sourced from PubChem (CID 58146430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).