(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C36H40Cl2N6O4 — CID 139429928

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CNCC5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H40Cl2N6O4/c1-20-12-29(43-35(47-2)28(20)17-39-15-21-13-23(45)14-21)26-8-4-6-24(33(26)37)25-7-5-9-27(34(25)38)30-19-41-31(36(44-30)48-3)18-40-16-22-10-11-32(46)42-22/h4-9,12,19,21-23,39-40,45H,10-11,13-18H2,1-3H3,(H,42,46)/t21?,22-,23?/m0/s1
InChIKeyRXYSFKVMIAZKNG-KOENEWCDSA-N
MW691.66 g/mol
LogP5.73
Rot. Bonds13

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429928) has the molecular formula C36H40Cl2N6O4 and a molecular weight of 691.66 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429928
Molecular FormulaC36H40Cl2N6O4
Molecular Weight691.66 g/mol
Exact Mass690.25
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CNCC5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H40Cl2N6O4/c1-20-12-29(43-35(47-2)28(20)17-39-15-21-13-23(45)14-21)26-8-4-6-24(33(26)37)25-7-5-9-27(34(25)38)30-19-41-31(36(44-30)48-3)18-40-16-22-10-11-32(46)42-22/h4-9,12,19,21-23,39-40,45H,10-11,13-18H2,1-3H3,(H,42,46)/t21?,22-,23?/m0/s1
InChIKeyRXYSFKVMIAZKNG-KOENEWCDSA-N
XLogP5.73
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]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-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429928) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CNCC5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is RXYSFKVMIAZKNG-KOENEWCDSA-N. The full InChI is InChI=1S/C36H40Cl2N6O4/c1-20-12-29(43-35(47-2)28(20)17-39-15-21-13-23(45)14-21)26-8-4-6-24(33(26)37)25-7-5-9-27(34(25)38)30-19-41-31(36(44-30)48-3)18-40-16-22-10-11-32(46)42-22/h4-9,12,19,21-23,39-40,45H,10-11,13-18H2,1-3H3,(H,42,46)/t21?,22-,23?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 691.66 g/mol, XLogP of 5.73, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).