3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane

C28H31ClN4O2S — CID 167604496

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12
InChIInChI=1S/C27H27ClN4O2S.CH4/c28-23-16-25(24(33)8-2-18-1-7-22-19(15-18)9-10-31-27(22)29)35-26(23)17-34-21-5-3-20(4-6-21)32-13-11-30-12-14-32;/h1,3-7,9-10,15-16,30H,2,8,11-14,17H2,(H2,29,31);1H4
InChIKeyKERKVOJJWLPPBJ-UHFFFAOYSA-N
MW523.10 g/mol
LogP5.97
Rot. Bonds8

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane (PubChem CID 167604496) has the molecular formula C28H31ClN4O2S and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
PubChem CID167604496
Molecular FormulaC28H31ClN4O2S
Molecular Weight523.10 g/mol
Exact Mass522.19
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12
InChIInChI=1S/C27H27ClN4O2S.CH4/c28-23-16-25(24(33)8-2-18-1-7-22-19(15-18)9-10-31-27(22)29)35-26(23)17-34-21-5-3-20(4-6-21)32-13-11-30-12-14-32;/h1,3-7,9-10,15-16,30H,2,8,11-14,17H2,(H2,29,31);1H4
InChIKeyKERKVOJJWLPPBJ-UHFFFAOYSA-N
XLogP5.97
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53010010
N-(4-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53010011
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide
CID 156094227
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide
CID 156095247
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 163214333
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154154
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154183
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154188
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
CID 165154195
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
CID 165154198
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 165154201
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
CID 165154219

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane (CID 167604496) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane is C.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
The InChIKey is KERKVOJJWLPPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S.CH4/c28-23-16-25(24(33)8-2-18-1-7-22-19(15-18)9-10-31-27(22)29)35-26(23)17-34-21-5-3-20(4-6-21)32-13-11-30-12-14-32;/h1,3-7,9-10,15-16,30H,2,8,11-14,17H2,(H2,29,31);1H4.
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane has a molecular weight of 523.10 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane is sourced from PubChem (CID 167604496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).