(5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H36Cl2N8O4 — CID 139415830

IUPAC(5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2N8O4/c1-19(45)44-17-21(18-44)38-16-29-34(48-3)43-27(15-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-14-39-28(33(42-26)47-2)13-37-12-20-10-11-30(46)41-20/h4-9,14-15,20-21,37-38H,10-13,16-18H2,1-3H3,(H,41,46)/t20-/m0/s1
InChIKeyOUCSZPODIBDPGO-FQEVSTJZSA-N
MW691.62 g/mol
LogP4.28
Rot. Bonds12

About (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139415830) has the molecular formula C34H36Cl2N8O4 and a molecular weight of 691.62 g/mol. Its IUPAC name is (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139415830
Molecular FormulaC34H36Cl2N8O4
Molecular Weight691.62 g/mol
Exact Mass690.22
IUPAC Name(5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2N8O4/c1-19(45)44-17-21(18-44)38-16-29-34(48-3)43-27(15-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-14-39-28(33(42-26)47-2)13-37-12-20-10-11-30(46)41-20/h4-9,14-15,20-21,37-38H,10-13,16-18H2,1-3H3,(H,41,46)/t20-/m0/s1
InChIKeyOUCSZPODIBDPGO-FQEVSTJZSA-N
XLogP4.28
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-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-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139415830) is (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is OUCSZPODIBDPGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H36Cl2N8O4/c1-19(45)44-17-21(18-44)38-16-29-34(48-3)43-27(15-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-14-39-28(33(42-26)47-2)13-37-12-20-10-11-30(46)41-20/h4-9,14-15,20-21,37-38H,10-13,16-18H2,1-3H3,(H,41,46)/t20-/m0/s1.
What are the key properties of (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 691.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139415830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).