1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one

C28H27ClN4O2S — CID 167571449

IUPAC1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCc4cccc(N5CCCC5=O)c4)s3)ccc12
InChIInChI=1S/C28H27ClN4O2S/c29-23-15-25(24(34)9-7-18-6-8-22-20(13-18)10-11-32-28(22)30)36-26(23)17-31-16-19-3-1-4-21(14-19)33-12-2-5-27(33)35/h1,3-4,6,8,10-11,13-15,31H,2,5,7,9,12,16-17H2,(H2,30,32)
InChIKeyBOUSFZQIMNTZHG-UHFFFAOYSA-N
MW519.07 g/mol
LogP5.76
Rot. Bonds9

About 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one

1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 167571449) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
PubChem CID167571449
Molecular FormulaC28H27ClN4O2S
Molecular Weight519.07 g/mol
Exact Mass518.15
IUPAC Name1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCc4cccc(N5CCCC5=O)c4)s3)ccc12
InChIInChI=1S/C28H27ClN4O2S/c29-23-15-25(24(34)9-7-18-6-8-22-20(13-18)10-11-32-28(22)30)36-26(23)17-31-16-19-3-1-4-21(14-19)33-12-2-5-27(33)35/h1,3-4,6,8,10-11,13-15,31H,2,5,7,9,12,16-17H2,(H2,30,32)
InChIKeyBOUSFZQIMNTZHG-UHFFFAOYSA-N
XLogP5.76
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
CID 167672468
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane
CID 167601751
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one
CID 167544750
4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
CID 122030295
1-[2-[[3-[3-(1-aminoisoquinolin-6-yl)propanoyl]-5-chloro-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 167544748
3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167591627
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 39004011
6-[(benzylamino)methyl]isoquinolin-1-amine
CID 53322817
3,6-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 39516427
1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 139017347
3-(4-methoxy-3-methylphenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 100526543

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one (CID 167571449) is 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one is Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCc4cccc(N5CCCC5=O)c4)s3)ccc12.
What is the InChIKey of 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is BOUSFZQIMNTZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c29-23-15-25(24(34)9-7-18-6-8-22-20(13-18)10-11-32-28(22)30)36-26(23)17-31-16-19-3-1-4-21(14-19)33-12-2-5-27(33)35/h1,3-4,6,8,10-11,13-15,31H,2,5,7,9,12,16-17H2,(H2,30,32).
What are the key properties of 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one?
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 519.07 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).