2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile

C22H21N3O — CID 146040945

IUPAC2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1ccccc1C1(O)CCN(c2nc3ccccc3c(C)c2C#N)C1
InChIInChI=1S/C22H21N3O/c1-15-7-3-5-9-19(15)22(26)11-12-25(14-22)21-18(13-23)16(2)17-8-4-6-10-20(17)24-21/h3-10,26H,11-12,14H2,1-2H3
InChIKeyBJQXXUQMZGVZJE-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.82
Rot. Bonds2

About 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile

2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile (PubChem CID 146040945) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile
PubChem CID146040945
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1ccccc1C1(O)CCN(c2nc3ccccc3c(C)c2C#N)C1
InChIInChI=1S/C22H21N3O/c1-15-7-3-5-9-19(15)22(26)11-12-25(14-22)21-18(13-23)16(2)17-8-4-6-10-20(17)24-21/h3-10,26H,11-12,14H2,1-2H3
InChIKeyBJQXXUQMZGVZJE-UHFFFAOYSA-N
XLogP3.82
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile (CID 146040945) is 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile is Cc1ccccc1C1(O)CCN(c2nc3ccccc3c(C)c2C#N)C1.
What is the InChIKey of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile?
The InChIKey is BJQXXUQMZGVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-7-3-5-9-19(15)22(26)11-12-25(14-22)21-18(13-23)16(2)17-8-4-6-10-20(17)24-21/h3-10,26H,11-12,14H2,1-2H3.
What are the key properties of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile?
2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 146040945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).