1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone

C58H57ClN8O2 — CID 158858548

IUPAC1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1-c1ccccc1)N1CC[C@H](Nc2cc(Cl)c3ccccc3n2)C1.O=C(Cc1ccccc1-c1ccccc1)N1CC[C@H](Nc2cc(N3CCNCC3)c3ccccc3n2)C1
InChIInChI=1S/C31H33N5O.C27H24ClN3O/c37-31(20-24-10-4-5-11-26(24)23-8-2-1-3-9-23)36-17-14-25(22-36)33-30-21-29(35-18-15-32-16-19-35)27-12-6-7-13-28(27)34-30;28-24-17-26(30-25-13-7-6-12-23(24)25)29-21-14-15-31(18-21)27(32)16-20-10-4-5-11-22(20)19-8-2-1-3-9-19/h1-13,21,25,32H,14-20,22H2,(H,33,34);1-13,17,21H,14-16,18H2,(H,29,30)/t25-;21-/m00/s1
InChIKeyJAJFYTVGEQHZBQ-YCSFYALYSA-N
MW933.60 g/mol
LogP10.38
Rot. Bonds11

About 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 158858548) has the molecular formula C58H57ClN8O2 and a molecular weight of 933.60 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone
PubChem CID158858548
Molecular FormulaC58H57ClN8O2
Molecular Weight933.60 g/mol
Exact Mass932.43
IUPAC Name1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1-c1ccccc1)N1CC[C@H](Nc2cc(Cl)c3ccccc3n2)C1.O=C(Cc1ccccc1-c1ccccc1)N1CC[C@H](Nc2cc(N3CCNCC3)c3ccccc3n2)C1
InChIInChI=1S/C31H33N5O.C27H24ClN3O/c37-31(20-24-10-4-5-11-26(24)23-8-2-1-3-9-23)36-17-14-25(22-36)33-30-21-29(35-18-15-32-16-19-35)27-12-6-7-13-28(27)34-30;28-24-17-26(30-25-13-7-6-12-23(24)25)29-21-14-15-31(18-21)27(32)16-20-10-4-5-11-22(20)19-8-2-1-3-9-19/h1-13,21,25,32H,14-20,22H2,(H,33,34);1-13,17,21H,14-16,18H2,(H,29,30)/t25-;21-/m00/s1
InChIKeyJAJFYTVGEQHZBQ-YCSFYALYSA-N
XLogP10.38
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.60
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide
CID 159328751
1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653874
2-[(1-propanoylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 137270751
4-phenyl-N-piperidin-4-ylquinolin-2-amine
CID 170459367
2-phenyl-1-[4-[(4-phenylquinazolin-2-yl)amino]piperidin-1-yl]ethanone
CID 25071133
1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366706
[1-[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177173832
2-phenyl-1-[3-(pyrazin-2-ylamino)pyrrolidin-1-yl]ethanone
CID 167905138
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
2-methyl-4-piperazin-1-ylquinoline;hydrochloride
CID 17040066
4-chloro-N-cyclohexylquinolin-2-amine;N,2,2-trimethylpropanamide
CID 144970640
1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone (CID 158858548) is 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1-c1ccccc1)N1CC[C@H](Nc2cc(Cl)c3ccccc3n2)C1.O=C(Cc1ccccc1-c1ccccc1)N1CC[C@H](Nc2cc(N3CCNCC3)c3ccccc3n2)C1.
What is the InChIKey of 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is JAJFYTVGEQHZBQ-YCSFYALYSA-N. The full InChI is InChI=1S/C31H33N5O.C27H24ClN3O/c37-31(20-24-10-4-5-11-26(24)23-8-2-1-3-9-23)36-17-14-25(22-36)33-30-21-29(35-18-15-32-16-19-35)27-12-6-7-13-28(27)34-30;28-24-17-26(30-25-13-7-6-12-23(24)25)29-21-14-15-31(18-21)27(32)16-20-10-4-5-11-22(20)19-8-2-1-3-9-19/h1-13,21,25,32H,14-20,22H2,(H,33,34);1-13,17,21H,14-16,18H2,(H,29,30)/t25-;21-/m00/s1.
What are the key properties of 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 933.60 g/mol, XLogP of 10.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-chloroquinolin-2-yl)amino]pyrrolidin-1-yl]-2-(2-phenylphenyl)ethanone;2-(2-phenylphenyl)-1-[(3S)-3-[(4-piperazin-1-ylquinolin-2-yl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158858548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).