(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C36H40Cl2N6O4 — CID 139430091

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(C)(O)CC1
InChIInChI=1S/C36H40Cl2N6O4/c1-36(46)14-16-44(17-15-36)21-22-10-12-28(42-34(22)47-2)26-8-4-6-24(32(26)37)25-7-5-9-27(33(25)38)29-20-40-30(35(43-29)48-3)19-39-18-23-11-13-31(45)41-23/h4-10,12,20,23,39,46H,11,13-19,21H2,1-3H3,(H,41,45)/t23-/m0/s1
InChIKeyWFDSWXYWJGODEJ-QHCPKHFHSA-N
MW691.66 g/mol
LogP5.91
Rot. Bonds11

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430091) 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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430091
Molecular FormulaC36H40Cl2N6O4
Molecular Weight691.66 g/mol
Exact Mass690.25
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(C)(O)CC1
InChIInChI=1S/C36H40Cl2N6O4/c1-36(46)14-16-44(17-15-36)21-22-10-12-28(42-34(22)47-2)26-8-4-6-24(32(26)37)25-7-5-9-27(33(25)38)29-20-40-30(35(43-29)48-3)19-39-18-23-11-13-31(45)41-23/h4-10,12,20,23,39,46H,11,13-19,21H2,1-3H3,(H,41,45)/t23-/m0/s1
InChIKeyWFDSWXYWJGODEJ-QHCPKHFHSA-N
XLogP5.91
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430091) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(C)(O)CC1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is WFDSWXYWJGODEJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H40Cl2N6O4/c1-36(46)14-16-44(17-15-36)21-22-10-12-28(42-34(22)47-2)26-8-4-6-24(32(26)37)25-7-5-9-27(33(25)38)29-20-40-30(35(43-29)48-3)19-39-18-23-11-13-31(45)41-23/h4-10,12,20,23,39,46H,11,13-19,21H2,1-3H3,(H,41,45)/t23-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 691.66 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).