5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H38Cl2FN5O4 — CID 174186718

IUPAC5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4cc(F)c(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CC(C)O)CC2
InChIInChI=1S/C36H38Cl2FN5O4/c1-20(45)18-44-12-10-21-13-22(14-31(47-2)28(21)19-44)35-34(38)25(9-11-41-35)24-5-4-6-26(33(24)37)30-15-29(39)27(36(43-30)48-3)17-40-16-23-7-8-32(46)42-23/h4-6,9,11,13-15,20,23,40,45H,7-8,10,12,16-19H2,1-3H3,(H,42,46)
InChIKeyCHIOOKBCINBMNU-UHFFFAOYSA-N
MW694.64 g/mol
LogP6.05
Rot. Bonds11

About 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 174186718) has the molecular formula C36H38Cl2FN5O4 and a molecular weight of 694.64 g/mol. Its IUPAC name is 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID174186718
Molecular FormulaC36H38Cl2FN5O4
Molecular Weight694.64 g/mol
Exact Mass693.23
IUPAC Name5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4cc(F)c(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CC(C)O)CC2
InChIInChI=1S/C36H38Cl2FN5O4/c1-20(45)18-44-12-10-21-13-22(14-31(47-2)28(21)19-44)35-34(38)25(9-11-41-35)24-5-4-6-26(33(24)37)30-15-29(39)27(36(43-30)48-3)17-40-16-23-7-8-32(46)42-23/h4-6,9,11,13-15,20,23,40,45H,7-8,10,12,16-19H2,1-3H3,(H,42,46)
InChIKeyCHIOOKBCINBMNU-UHFFFAOYSA-N
XLogP6.05
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696691
5-[[[4-chloro-6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxyethyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186661
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515925
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697599
5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186763
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697524
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697317
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516233
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697126
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697801
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697666
2-[6-[3-chloro-4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 174186689

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 174186718) is 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4cc(F)c(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CC(C)O)CC2.
What is the InChIKey of 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CHIOOKBCINBMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2FN5O4/c1-20(45)18-44-12-10-21-13-22(14-31(47-2)28(21)19-44)35-34(38)25(9-11-41-35)24-5-4-6-26(33(24)37)30-15-29(39)27(36(43-30)48-3)17-40-16-23-7-8-32(46)42-23/h4-6,9,11,13-15,20,23,40,45H,7-8,10,12,16-19H2,1-3H3,(H,42,46).
What are the key properties of 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 694.64 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 174186718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).