2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile

C18H19N3O — CID 146045706

IUPAC2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2[C@@H]3CC[C@H]2CC(O)C3)nc2ccccc12
InChIInChI=1S/C18H19N3O/c1-11-15-4-2-3-5-17(15)20-18(16(11)10-19)21-12-6-7-13(21)9-14(22)8-12/h2-5,12-14,22H,6-9H2,1H3/t12-,13+,14?
InChIKeyFOKWQBPUSPWAJY-PBWFPOADSA-N
MW293.37 g/mol
LogP2.91
Rot. Bonds1

About 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile

2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile (PubChem CID 146045706) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile
PubChem CID146045706
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2[C@@H]3CC[C@H]2CC(O)C3)nc2ccccc12
InChIInChI=1S/C18H19N3O/c1-11-15-4-2-3-5-17(15)20-18(16(11)10-19)21-12-6-7-13(21)9-14(22)8-12/h2-5,12-14,22H,6-9H2,1H3/t12-,13+,14?
InChIKeyFOKWQBPUSPWAJY-PBWFPOADSA-N
XLogP2.91
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile (CID 146045706) is 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile is Cc1c(C#N)c(N2[C@@H]3CC[C@H]2CC(O)C3)nc2ccccc12.
What is the InChIKey of 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile?
The InChIKey is FOKWQBPUSPWAJY-PBWFPOADSA-N. The full InChI is InChI=1S/C18H19N3O/c1-11-15-4-2-3-5-17(15)20-18(16(11)10-19)21-12-6-7-13(21)9-14(22)8-12/h2-5,12-14,22H,6-9H2,1H3/t12-,13+,14?.
What are the key properties of 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile?
2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 146045706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).