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

C36H40Cl2N6O4 — CID 139430086

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-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(CO)CC1
InChIInChI=1S/C36H40Cl2N6O4/c1-47-35-23(20-44-15-13-22(21-45)14-16-44)9-11-29(42-35)27-7-3-5-25(33(27)37)26-6-4-8-28(34(26)38)30-19-40-31(36(43-30)48-2)18-39-17-24-10-12-32(46)41-24/h3-9,11,19,22,24,39,45H,10,12-18,20-21H2,1-2H3,(H,41,46)/t24-/m0/s1
InChIKeyFPIJQCJZWZBTQY-DEOSSOPVSA-N
MW691.66 g/mol
LogP5.77
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430086) 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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430086
Molecular FormulaC36H40Cl2N6O4
Molecular Weight691.66 g/mol
Exact Mass690.25
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-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(CO)CC1
InChIInChI=1S/C36H40Cl2N6O4/c1-47-35-23(20-44-15-13-22(21-45)14-16-44)9-11-29(42-35)27-7-3-5-25(33(27)37)26-6-4-8-28(34(26)38)30-19-40-31(36(43-30)48-2)18-39-17-24-10-12-32(46)41-24/h3-9,11,19,22,24,39,45H,10,12-18,20-21H2,1-2H3,(H,41,46)/t24-/m0/s1
InChIKeyFPIJQCJZWZBTQY-DEOSSOPVSA-N
XLogP5.77
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Evixapodlin
CID 139415912
US10710986, Example 47
CID 139429432
US10710986, Example 278
CID 139429484
US10710986, Example 279
CID 139429485
US10710986, Example 280
CID 139429490
US10710986, Example 277
CID 139429491
US10710986, Example 252
CID 139429865
US10710986, Example 258
CID 139429869
US10710986, Example 432
CID 139429911
US10710986, Example 650
CID 139429930
US10710986, Example 649
CID 139429936
US10710986, Example 651
CID 139429937

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430086) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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(CO)CC1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is FPIJQCJZWZBTQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H40Cl2N6O4/c1-47-35-23(20-44-15-13-22(21-45)14-16-44)9-11-29(42-35)27-7-3-5-25(33(27)37)26-6-4-8-28(34(26)38)30-19-40-31(36(43-30)48-2)18-39-17-24-10-12-32(46)41-24/h3-9,11,19,22,24,39,45H,10,12-18,20-21H2,1-2H3,(H,41,46)/t24-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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 5.77, 12 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-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).