2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one

C22H23Cl2N3O — CID 11182161

IUPAC2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one
SMILESO=c1cc(NC[C@H]2CCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C22H23Cl2N3O/c23-17-9-8-14(10-18(17)24)12-25-19-7-3-4-15(19)13-26-22-11-21(28)16-5-1-2-6-20(16)27-22/h1-2,5-6,8-11,15,19,25H,3-4,7,12-13H2,(H2,26,27,28)/t15-,19+/m1/s1
InChIKeyGQAWHFHCJXEXAJ-BEFAXECRSA-N
MW416.35 g/mol
LogP5.21
Rot. Bonds6

About 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one

2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one (PubChem CID 11182161) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one
PubChem CID11182161
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one
SMILESO=c1cc(NC[C@H]2CCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C22H23Cl2N3O/c23-17-9-8-14(10-18(17)24)12-25-19-7-3-4-15(19)13-26-22-11-21(28)16-5-1-2-6-20(16)27-22/h1-2,5-6,8-11,15,19,25H,3-4,7,12-13H2,(H2,26,27,28)/t15-,19+/m1/s1
InChIKeyGQAWHFHCJXEXAJ-BEFAXECRSA-N
XLogP5.21
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one (CID 11182161) is 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one is O=c1cc(NC[C@H]2CCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one?
The InChIKey is GQAWHFHCJXEXAJ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c23-17-9-8-14(10-18(17)24)12-25-19-7-3-4-15(19)13-26-22-11-21(28)16-5-1-2-6-20(16)27-22/h1-2,5-6,8-11,15,19,25H,3-4,7,12-13H2,(H2,26,27,28)/t15-,19+/m1/s1.
What are the key properties of 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one?
2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one has a molecular weight of 416.35 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclopentyl]methylamino]-1H-quinolin-4-one is sourced from PubChem (CID 11182161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).