(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one

C39H38Cl2N6O3 — CID 166692622

IUPAC(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5cc(CNC[C@@H]6CCC(=O)N6)ccc5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1
InChIInChI=1S/C39H38Cl2N6O3/c1-47(34-14-16-36(49)46-34)22-25-11-13-32(45-39(25)50-2)31-8-4-7-30(38(31)41)29-6-3-5-28(37(29)40)26-18-24-10-9-23(17-33(24)43-20-26)19-42-21-27-12-15-35(48)44-27/h3-11,13,17-18,20,27,34,42H,12,14-16,19,21-22H2,1-2H3,(H,44,48)(H,46,49)/t27-,34-/m0/s1
InChIKeyWZBRUFJISOSXQO-FOPBOCKXSA-N
MW709.68 g/mol
LogP6.98
Rot. Bonds11

About (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166692622) has the molecular formula C39H38Cl2N6O3 and a molecular weight of 709.68 g/mol. Its IUPAC name is (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID166692622
Molecular FormulaC39H38Cl2N6O3
Molecular Weight709.68 g/mol
Exact Mass708.24
IUPAC Name(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5cc(CNC[C@@H]6CCC(=O)N6)ccc5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1
InChIInChI=1S/C39H38Cl2N6O3/c1-47(34-14-16-36(49)46-34)22-25-11-13-32(45-39(25)50-2)31-8-4-7-30(38(31)41)29-6-3-5-28(37(29)40)26-18-24-10-9-23(17-33(24)43-20-26)19-42-21-27-12-15-35(48)44-27/h3-11,13,17-18,20,27,34,42H,12,14-16,19,21-22H2,1-2H3,(H,44,48)(H,46,49)/t27-,34-/m0/s1
InChIKeyWZBRUFJISOSXQO-FOPBOCKXSA-N
XLogP6.98
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.68
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166693376
6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 166516571
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 156822449
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[(dimethylamino)methyl]-1H-indol-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 142459833
7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 166692529
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
(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-[2-chloro-3-[3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515820
1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171854655
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one (CID 166692622) is (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5cc(CNC[C@@H]6CCC(=O)N6)ccc5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is WZBRUFJISOSXQO-FOPBOCKXSA-N. The full InChI is InChI=1S/C39H38Cl2N6O3/c1-47(34-14-16-36(49)46-34)22-25-11-13-32(45-39(25)50-2)31-8-4-7-30(38(31)41)29-6-3-5-28(37(29)40)26-18-24-10-9-23(17-33(24)43-20-26)19-42-21-27-12-15-35(48)44-27/h3-11,13,17-18,20,27,34,42H,12,14-16,19,21-22H2,1-2H3,(H,44,48)(H,46,49)/t27-,34-/m0/s1.
What are the key properties of (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 709.68 g/mol, XLogP of 6.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]quinolin-7-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166692622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).