4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane

C26H35N5 — CID 145396564

IUPAC4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane
SMILESCC.CC.Cc1ccc(CNc2nc3ccccc3c(N3CCC(N)C3)c2C#N)cc1
InChIInChI=1S/C22H23N5.2C2H6/c1-15-6-8-16(9-7-15)13-25-22-19(12-23)21(27-11-10-17(24)14-27)18-4-2-3-5-20(18)26-22;2*1-2/h2-9,17H,10-11,13-14,24H2,1H3,(H,25,26);2*1-2H3
InChIKeyOZFMFLRSFUDKNV-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.62
Rot. Bonds4

About 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane

4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane (PubChem CID 145396564) has the molecular formula C26H35N5 and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane
PubChem CID145396564
Molecular FormulaC26H35N5
Molecular Weight417.60 g/mol
Exact Mass417.29
IUPAC Name4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane
SMILESCC.CC.Cc1ccc(CNc2nc3ccccc3c(N3CCC(N)C3)c2C#N)cc1
InChIInChI=1S/C22H23N5.2C2H6/c1-15-6-8-16(9-7-15)13-25-22-19(12-23)21(27-11-10-17(24)14-27)18-4-2-3-5-20(18)26-22;2*1-2/h2-9,17H,10-11,13-14,24H2,1H3,(H,25,26);2*1-2H3
InChIKeyOZFMFLRSFUDKNV-UHFFFAOYSA-N
XLogP5.62
TPSA77.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane (CID 145396564) is 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane is CC.CC.Cc1ccc(CNc2nc3ccccc3c(N3CCC(N)C3)c2C#N)cc1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane?
The InChIKey is OZFMFLRSFUDKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5.2C2H6/c1-15-6-8-16(9-7-15)13-25-22-19(12-23)21(27-11-10-17(24)14-27)18-4-2-3-5-20(18)26-22;2*1-2/h2-9,17H,10-11,13-14,24H2,1H3,(H,25,26);2*1-2H3.
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane?
4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane has a molecular weight of 417.60 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane is sourced from PubChem (CID 145396564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).