(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 170696098

IUPAC(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](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)/t20-,23+/m1/s1
InChIKeyCHIOOKBCINBMNU-OFNKIYASSA-N
MW694.64 g/mol
LogP6.05
Rot. Bonds11

About (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 170696098) has the molecular formula C36H38Cl2FN5O4 and a molecular weight of 694.64 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 Name(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 CID170696098
Molecular FormulaC36H38Cl2FN5O4
Molecular Weight694.64 g/mol
Exact Mass693.23
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](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)/t20-,23+/m1/s1
InChIKeyCHIOOKBCINBMNU-OFNKIYASSA-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 (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 170696098) is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](C)O)CC2.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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-OFNKIYASSA-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)/t20-,23+/m1/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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?
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-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 170696098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).