(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

C37H40Cl2N4O4 — CID 166515925

IUPAC(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
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@H](C)O)CC2
InChIInChI=1S/C37H40Cl2N4O4/c1-22(44)20-43-15-14-23-16-25(17-33(46-2)31(23)21-43)27-6-4-7-28(35(27)38)29-8-5-9-30(36(29)39)32-12-10-24(37(42-32)47-3)18-40-19-26-11-13-34(45)41-26/h4-10,12,16-17,22,26,40,44H,11,13-15,18-21H2,1-3H3,(H,41,45)/t22-,26-/m0/s1
InChIKeyMXTCITLAMQAXML-NVQXNPDNSA-N
MW675.66 g/mol
LogP6.51
Rot. Bonds11

About (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

(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 (PubChem CID 166515925) has the molecular formula C37H40Cl2N4O4 and a molecular weight of 675.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166515925
Molecular FormulaC37H40Cl2N4O4
Molecular Weight675.66 g/mol
Exact Mass674.24
IUPAC Name(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
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@H](C)O)CC2
InChIInChI=1S/C37H40Cl2N4O4/c1-22(44)20-43-15-14-23-16-25(17-33(46-2)31(23)21-43)27-6-4-7-28(35(27)38)29-8-5-9-30(36(29)39)32-12-10-24(37(42-32)47-3)18-40-19-26-11-13-34(45)41-26/h4-10,12,16-17,22,26,40,44H,11,13-15,18-21H2,1-3H3,(H,41,45)/t22-,26-/m0/s1
InChIKeyMXTCITLAMQAXML-NVQXNPDNSA-N
XLogP6.51
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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
[6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 166693236
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
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515399
6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
CID 165076154
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-[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-[2-chloro-3-[6-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 165077168
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516159
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2cccc(-c3cccc(-c4ccc(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-[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?
The InChIKey is MXTCITLAMQAXML-NVQXNPDNSA-N. The full InChI is InChI=1S/C37H40Cl2N4O4/c1-22(44)20-43-15-14-23-16-25(17-33(46-2)31(23)21-43)27-6-4-7-28(35(27)38)29-8-5-9-30(36(29)39)32-12-10-24(37(42-32)47-3)18-40-19-26-11-13-34(45)41-26/h4-10,12,16-17,22,26,40,44H,11,13-15,18-21H2,1-3H3,(H,41,45)/t22-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.66 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166515925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).