4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile

C23H23N3O2 — CID 10177357

IUPAC4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
SMILESCO[C@H]1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1
InChIInChI=1S/C23H23N3O2/c1-16-11-23(26-10-9-20(14-26)27-2)21-8-7-19(12-22(21)25-16)28-15-18-5-3-17(13-24)4-6-18/h3-8,11-12,20H,9-10,14-15H2,1-2H3/t20-/m0/s1
InChIKeyQJPGZZBMFWSTCX-FQEVSTJZSA-N
MW373.46 g/mol
LogP4.22
Rot. Bonds5

About 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile

4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile (PubChem CID 10177357) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
PubChem CID10177357
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
SMILESCO[C@H]1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1
InChIInChI=1S/C23H23N3O2/c1-16-11-23(26-10-9-20(14-26)27-2)21-8-7-19(12-22(21)25-16)28-15-18-5-3-17(13-24)4-6-18/h3-8,11-12,20H,9-10,14-15H2,1-2H3/t20-/m0/s1
InChIKeyQJPGZZBMFWSTCX-FQEVSTJZSA-N
XLogP4.22
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile (CID 10177357) is 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile is CO[C@H]1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.
What is the InChIKey of 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
The InChIKey is QJPGZZBMFWSTCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16-11-23(26-10-9-20(14-26)27-2)21-8-7-19(12-22(21)25-16)28-15-18-5-3-17(13-24)4-6-18/h3-8,11-12,20H,9-10,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 10177357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).