2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile

C18H19N3O — CID 146039990

IUPAC2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2C[C@H]3CC(O)C[C@H]3C2)nc2ccccc12
InChIInChI=1S/C18H19N3O/c1-11-15-4-2-3-5-17(15)20-18(16(11)8-19)21-9-12-6-14(22)7-13(12)10-21/h2-5,12-14,22H,6-7,9-10H2,1H3/t12-,13+,14?
InChIKeyUZWZUMXEBLCHHP-PBWFPOADSA-N
MW293.37 g/mol
LogP2.62
Rot. Bonds1

About 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile

2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile (PubChem CID 146039990) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile
PubChem CID146039990
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2C[C@H]3CC(O)C[C@H]3C2)nc2ccccc12
InChIInChI=1S/C18H19N3O/c1-11-15-4-2-3-5-17(15)20-18(16(11)8-19)21-9-12-6-14(22)7-13(12)10-21/h2-5,12-14,22H,6-7,9-10H2,1H3/t12-,13+,14?
InChIKeyUZWZUMXEBLCHHP-PBWFPOADSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile (CID 146039990) is 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile is Cc1c(C#N)c(N2C[C@H]3CC(O)C[C@H]3C2)nc2ccccc12.
What is the InChIKey of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile?
The InChIKey is UZWZUMXEBLCHHP-PBWFPOADSA-N. The full InChI is InChI=1S/C18H19N3O/c1-11-15-4-2-3-5-17(15)20-18(16(11)8-19)21-9-12-6-14(22)7-13(12)10-21/h2-5,12-14,22H,6-7,9-10H2,1H3/t12-,13+,14?.
What are the key properties of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile?
2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 146039990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).