4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile

C28H26N4 — CID 25116798

IUPAC4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile
SMILESCc1cc(N2CCC(c3ccccc3)C2)c2cc(NCc3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C28H26N4/c1-20-15-28(32-14-13-24(19-32)23-5-3-2-4-6-23)26-16-25(11-12-27(26)31-20)30-18-22-9-7-21(17-29)8-10-22/h2-12,15-16,24,30H,13-14,18-19H2,1H3
InChIKeyVIRNFJCOOYYCEL-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.02
Rot. Bonds5

About 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile

4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile (PubChem CID 25116798) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile
PubChem CID25116798
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile
SMILESCc1cc(N2CCC(c3ccccc3)C2)c2cc(NCc3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C28H26N4/c1-20-15-28(32-14-13-24(19-32)23-5-3-2-4-6-23)26-16-25(11-12-27(26)31-20)30-18-22-9-7-21(17-29)8-10-22/h2-12,15-16,24,30H,13-14,18-19H2,1H3
InChIKeyVIRNFJCOOYYCEL-UHFFFAOYSA-N
XLogP6.02
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile (CID 25116798) is 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile is Cc1cc(N2CCC(c3ccccc3)C2)c2cc(NCc3ccc(C#N)cc3)ccc2n1.
What is the InChIKey of 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile?
The InChIKey is VIRNFJCOOYYCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4/c1-20-15-28(32-14-13-24(19-32)23-5-3-2-4-6-23)26-16-25(11-12-27(26)31-20)30-18-22-9-7-21(17-29)8-10-22/h2-12,15-16,24,30H,13-14,18-19H2,1H3.
What are the key properties of 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile?
4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile has a molecular weight of 418.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 25116798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).