N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide

C43H46FN5O6 — CID 123146270

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide
SMILESO=C(COc1cc(F)cc(-c2cnc3c(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cccc3c2)c1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C43H46FN5O6/c44-36-17-34(18-39(19-36)54-27-41(52)45-21-37(50)25-48-14-12-29-6-1-3-8-32(29)23-48)35-16-31-10-5-11-40(43(31)47-20-35)55-28-42(53)46-22-38(51)26-49-15-13-30-7-2-4-9-33(30)24-49/h1-11,16-20,37-38,50-51H,12-15,21-28H2,(H,45,52)(H,46,53)
InChIKeyYTRWOGZTMBDRNB-UHFFFAOYSA-N
MW747.87 g/mol
LogP3.87
Rot. Bonds15

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide (PubChem CID 123146270) has the molecular formula C43H46FN5O6 and a molecular weight of 747.87 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide
PubChem CID123146270
Molecular FormulaC43H46FN5O6
Molecular Weight747.87 g/mol
Exact Mass747.34
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide
SMILESO=C(COc1cc(F)cc(-c2cnc3c(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cccc3c2)c1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C43H46FN5O6/c44-36-17-34(18-39(19-36)54-27-41(52)45-21-37(50)25-48-14-12-29-6-1-3-8-32(29)23-48)35-16-31-10-5-11-40(43(31)47-20-35)55-28-42(53)46-22-38(51)26-49-15-13-30-7-2-4-9-33(30)24-49/h1-11,16-20,37-38,50-51H,12-15,21-28H2,(H,45,52)(H,46,53)
InChIKeyYTRWOGZTMBDRNB-UHFFFAOYSA-N
XLogP3.87
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.87
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide (CID 123146270) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide is O=C(COc1cc(F)cc(-c2cnc3c(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cccc3c2)c1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide?
The InChIKey is YTRWOGZTMBDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN5O6/c44-36-17-34(18-39(19-36)54-27-41(52)45-21-37(50)25-48-14-12-29-6-1-3-8-32(29)23-48)35-16-31-10-5-11-40(43(31)47-20-35)55-28-42(53)46-22-38(51)26-49-15-13-30-7-2-4-9-33(30)24-49/h1-11,16-20,37-38,50-51H,12-15,21-28H2,(H,45,52)(H,46,53).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide has a molecular weight of 747.87 g/mol, XLogP of 3.87, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-5-fluorophenyl]quinolin-8-yl]oxyacetamide is sourced from PubChem (CID 123146270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).