ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate

C35H37N3O4 — CID 170559775

IUPACethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC1CC2(CCN(C(=O)CC)CC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21
InChIInChI=1S/C35H37N3O4/c1-3-32(39)38-17-14-35(15-18-38)22-31(42-30-8-6-5-7-26(30)21-33(40)41-4-2)28-20-25(11-12-29(28)35)24-10-9-23-13-16-37-34(36)27(23)19-24/h5-13,16,19-20,31H,3-4,14-15,17-18,21-22H2,1-2H3,(H2,36,37)
InChIKeyBAMJPDJZSLFDLN-UHFFFAOYSA-N
MW563.70 g/mol
LogP6.38
Rot. Bonds7

About ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate

ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate (PubChem CID 170559775) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
PubChem CID170559775
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Nameethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC1CC2(CCN(C(=O)CC)CC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21
InChIInChI=1S/C35H37N3O4/c1-3-32(39)38-17-14-35(15-18-38)22-31(42-30-8-6-5-7-26(30)21-33(40)41-4-2)28-20-25(11-12-29(28)35)24-10-9-23-13-16-37-34(36)27(23)19-24/h5-13,16,19-20,31H,3-4,14-15,17-18,21-22H2,1-2H3,(H2,36,37)
InChIKeyBAMJPDJZSLFDLN-UHFFFAOYSA-N
XLogP6.38
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-(N-(4-(2,3-dihydrobenzofuran-5-yl)benzyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126696001
Methyl 1-(N-((4''-methoxy-3''-methyl-[1,1''-biphenyl]-4-yl)methyl)-4,4-dimethylpentanamido)isoquinoline-6-carboxylate
CID 126696100
Methyl 1-(N-(4-(2,3-dihydrobenzofuran-6-yl)benzyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126696195
Isopropyl 1-(N-((trans-4-(4-methoxy-3-methylphenyl)cyclohexyl)methyl)-3,3-dimethylbutanamido)isoquinoline-6-carboxylate
CID 126718557
Isopropyl 1-(N-((trans-4-(4-methoxy-3-methylphenyl)cyclohexyl)methyl)-3,3-dimethylpentanamido)isoquinoline-6-carboxylate
CID 126718665
Methyl 1-(N-((trans-4-(4-methoxy-3-methylphenyl) cyclohexyl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718688
Isopropyl 1-(N-((4''-methoxy-3''-methyl-[1,1''-biphenyl]-4-yl)methyl) cyclohexanecarboxamido)isoquinoline-6-carboxylate
CID 126718709
Ethyl 1-(N-((4''-methoxy-3''-methyl-[1,1''-biphenyl]-4-yl)methyl) cyclohexanecarboxamido)isoquinoline-6-carboxylate
CID 126718710
Methyl 1-(N-((4'-methoxy-3'-methyl-[1,1'-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido)isoquinoline-6-carboxylate
CID 126718741
Isopropyl 1-(N-((3''-cyano-4''-methoxy-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718831
Methyl 1-(N-((4''-methoxy-3''-methyl-[1,1''-biphenyl]-4-yl)methyl) cyclopentanecarboxamido) isoquinoline-6-carboxylate
CID 126718834
Methyl 1-(2-cyclopentyl-N-((4''-methoxy-3''-methyl-[1,1''-biphenyl]-4-yl)methyl)acetamido) isoquinoline-6-carboxylate
CID 126718836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate (CID 170559775) is ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate is CCOC(=O)Cc1ccccc1OC1CC2(CCN(C(=O)CC)CC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21.
What is the InChIKey of ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?
The InChIKey is BAMJPDJZSLFDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-3-32(39)38-17-14-35(15-18-38)22-31(42-30-8-6-5-7-26(30)21-33(40)41-4-2)28-20-25(11-12-29(28)35)24-10-9-23-13-16-37-34(36)27(23)19-24/h5-13,16,19-20,31H,3-4,14-15,17-18,21-22H2,1-2H3,(H2,36,37).
What are the key properties of ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?
ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate has a molecular weight of 563.70 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate is sourced from PubChem (CID 170559775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).