(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

C37H38Cl2N6O3 — CID 166516159

IUPAC(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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5c(n4)CCN(C[C@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H38Cl2N6O3/c1-48-37-22(18-40-19-24-10-14-33(46)41-24)8-12-32(44-37)29-7-3-5-27(36(29)39)26-4-2-6-28(35(26)38)31-13-9-23-20-45(17-16-30(23)43-31)21-25-11-15-34(47)42-25/h2-9,12-13,24-25,40H,10-11,14-21H2,1H3,(H,41,46)(H,42,47)/t24-,25+/m0/s1
InChIKeyUMQQTHSIJOZWQU-LOSJGSFVSA-N
MW685.66 g/mol
LogP5.80
Rot. Bonds10

About (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

(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 (PubChem CID 166516159) has the molecular formula C37H38Cl2N6O3 and a molecular weight of 685.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166516159
Molecular FormulaC37H38Cl2N6O3
Molecular Weight685.66 g/mol
Exact Mass684.24
IUPAC Name(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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5c(n4)CCN(C[C@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H38Cl2N6O3/c1-48-37-22(18-40-19-24-10-14-33(46)41-24)8-12-32(44-37)29-7-3-5-27(36(29)39)26-4-2-6-28(35(26)38)31-13-9-23-20-45(17-16-30(23)43-31)21-25-11-15-34(47)42-25/h2-9,12-13,24-25,40H,10-11,14-21H2,1H3,(H,41,46)(H,42,47)/t24-,25+/m0/s1
InChIKeyUMQQTHSIJOZWQU-LOSJGSFVSA-N
XLogP5.80
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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-[3-[2-bromo-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206612
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[1-methyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697884
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
6-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(6-oxopiperidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]piperidin-2-one
CID 146207052
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516755
N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]formamide
CID 165030129
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516789
(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-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 156822627

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(n4)CCN(C[C@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is UMQQTHSIJOZWQU-LOSJGSFVSA-N. The full InChI is InChI=1S/C37H38Cl2N6O3/c1-48-37-22(18-40-19-24-10-14-33(46)41-24)8-12-32(44-37)29-7-3-5-27(36(29)39)26-4-2-6-28(35(26)38)31-13-9-23-20-45(17-16-30(23)43-31)21-25-11-15-34(47)42-25/h2-9,12-13,24-25,40H,10-11,14-21H2,1H3,(H,41,46)(H,42,47)/t24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 685.66 g/mol, XLogP of 5.80, 10 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-[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 is sourced from PubChem (CID 166516159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).