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

C35H36Cl3N5O4 — CID 174186661

IUPAC5-[[[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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCO)CC2
InChIInChI=1S/C35H36Cl3N5O4/c1-46-30-15-21(14-20-9-11-43(12-13-44)19-27(20)30)34-33(38)24(8-10-40-34)23-4-3-5-25(32(23)37)29-16-28(36)26(35(42-29)47-2)18-39-17-22-6-7-31(45)41-22/h3-5,8,10,14-16,22,39,44H,6-7,9,11-13,17-19H2,1-2H3,(H,41,45)
InChIKeyGXWGCJRXHDHQEK-UHFFFAOYSA-N
MW697.06 g/mol
LogP6.17
Rot. Bonds11

About 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

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 (PubChem CID 174186661) has the molecular formula C35H36Cl3N5O4 and a molecular weight of 697.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[[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
PubChem CID174186661
Molecular FormulaC35H36Cl3N5O4
Molecular Weight697.06 g/mol
Exact Mass695.18
IUPAC Name5-[[[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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCO)CC2
InChIInChI=1S/C35H36Cl3N5O4/c1-46-30-15-21(14-20-9-11-43(12-13-44)19-27(20)30)34-33(38)24(8-10-40-34)23-4-3-5-25(32(23)37)29-16-28(36)26(35(42-29)47-2)18-39-17-22-6-7-31(45)41-22/h3-5,8,10,14-16,22,39,44H,6-7,9,11-13,17-19H2,1-2H3,(H,41,45)
InChIKeyGXWGCJRXHDHQEK-UHFFFAOYSA-N
XLogP6.17
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
[6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187532
(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
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
[4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate
CID 175512851
(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
(5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one
CID 175512973
N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine
CID 171854669
(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-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCO)CC2.
What is the InChIKey of 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?
The InChIKey is GXWGCJRXHDHQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3N5O4/c1-46-30-15-21(14-20-9-11-43(12-13-44)19-27(20)30)34-33(38)24(8-10-40-34)23-4-3-5-25(32(23)37)29-16-28(36)26(35(42-29)47-2)18-39-17-22-6-7-31(45)41-22/h3-5,8,10,14-16,22,39,44H,6-7,9,11-13,17-19H2,1-2H3,(H,41,45).
What are the key properties of 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?
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 has a molecular weight of 697.06 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174186661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).