2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile

C16H17N3O — CID 156650909

IUPAC2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile
SMILESCO[C@H]1CCN(c2cc(C#N)c3cc(C)ccc3n2)C1
InChIInChI=1S/C16H17N3O/c1-11-3-4-15-14(7-11)12(9-17)8-16(18-15)19-6-5-13(10-19)20-2/h3-4,7-8,13H,5-6,10H2,1-2H3/t13-/m0/s1
InChIKeyPYNIPWGUDFLZMR-ZDUSSCGKSA-N
MW267.33 g/mol
LogP2.64
Rot. Bonds2

About 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile

2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile (PubChem CID 156650909) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile
PubChem CID156650909
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile
SMILESCO[C@H]1CCN(c2cc(C#N)c3cc(C)ccc3n2)C1
InChIInChI=1S/C16H17N3O/c1-11-3-4-15-14(7-11)12(9-17)8-16(18-15)19-6-5-13(10-19)20-2/h3-4,7-8,13H,5-6,10H2,1-2H3/t13-/m0/s1
InChIKeyPYNIPWGUDFLZMR-ZDUSSCGKSA-N
XLogP2.64
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile (CID 156650909) is 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile is CO[C@H]1CCN(c2cc(C#N)c3cc(C)ccc3n2)C1.
What is the InChIKey of 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile?
The InChIKey is PYNIPWGUDFLZMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-3-4-15-14(7-11)12(9-17)8-16(18-15)19-6-5-13(10-19)20-2/h3-4,7-8,13H,5-6,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile?
2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methoxypyrrolidin-1-yl]-6-methylquinoline-4-carbonitrile is sourced from PubChem (CID 156650909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).