(5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C39H42ClN7O5 — CID 164566464

IUPAC(5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H42ClN7O5/c1-50-33-17-26(18-34(51-2)31(33)22-42-21-25-9-12-36(49)45-25)47-16-14-29-27(13-15-43-38(29)47)28-5-4-6-30(37(28)40)32-10-7-23(39(46-32)52-3)19-41-20-24-8-11-35(48)44-24/h4-7,10,13-18,24-25,41-42H,8-9,11-12,19-22H2,1-3H3,(H,44,48)(H,45,49)/t24-,25-/m0/s1
InChIKeyZDWUUJGSIVQGBS-DQEYMECFSA-N
MW724.26 g/mol
LogP5.17
Rot. Bonds14

About (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 164566464) has the molecular formula C39H42ClN7O5 and a molecular weight of 724.26 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID164566464
Molecular FormulaC39H42ClN7O5
Molecular Weight724.26 g/mol
Exact Mass723.29
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H42ClN7O5/c1-50-33-17-26(18-34(51-2)31(33)22-42-21-25-9-12-36(49)45-25)47-16-14-29-27(13-15-43-38(29)47)28-5-4-6-30(37(28)40)32-10-7-23(39(46-32)52-3)19-41-20-24-8-11-35(48)44-24/h4-7,10,13-18,24-25,41-42H,8-9,11-12,19-22H2,1-3H3,(H,44,48)(H,45,49)/t24-,25-/m0/s1
InChIKeyZDWUUJGSIVQGBS-DQEYMECFSA-N
XLogP5.17
TPSA140.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.26
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-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-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 164566464) is (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is ZDWUUJGSIVQGBS-DQEYMECFSA-N. The full InChI is InChI=1S/C39H42ClN7O5/c1-50-33-17-26(18-34(51-2)31(33)22-42-21-25-9-12-36(49)45-25)47-16-14-29-27(13-15-43-38(29)47)28-5-4-6-30(37(28)40)32-10-7-23(39(46-32)52-3)19-41-20-24-8-11-35(48)44-24/h4-7,10,13-18,24-25,41-42H,8-9,11-12,19-22H2,1-3H3,(H,44,48)(H,45,49)/t24-,25-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 724.26 g/mol, XLogP of 5.17, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164566464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).