(5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C36H38Cl2N8O4 — CID 139457777

IUPAC(5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N8O4/c1-21(47)46-19-36(20-46)17-45(18-36)16-30-35(50-3)44-28(15-41-30)26-9-5-7-24(33(26)38)23-6-4-8-25(32(23)37)27-14-40-29(34(43-27)49-2)13-39-12-22-10-11-31(48)42-22/h4-9,14-15,22,39H,10-13,16-20H2,1-3H3,(H,42,48)/t22-/m1/s1
InChIKeyMIHYDTROCPDGNB-JOCHJYFZSA-N
MW717.66 g/mol
LogP4.62
Rot. Bonds11

About (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139457777) has the molecular formula C36H38Cl2N8O4 and a molecular weight of 717.66 g/mol. Its IUPAC name is (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139457777
Molecular FormulaC36H38Cl2N8O4
Molecular Weight717.66 g/mol
Exact Mass716.24
IUPAC Name(5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N8O4/c1-21(47)46-19-36(20-46)17-45(18-36)16-30-35(50-3)44-28(15-41-30)26-9-5-7-24(33(26)38)23-6-4-8-25(32(23)37)27-14-40-29(34(43-27)49-2)13-39-12-22-10-11-31(48)42-22/h4-9,14-15,22,39H,10-13,16-20H2,1-3H3,(H,42,48)/t22-/m1/s1
InChIKeyMIHYDTROCPDGNB-JOCHJYFZSA-N
XLogP4.62
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.66
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)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 (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139457777) is (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is MIHYDTROCPDGNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H38Cl2N8O4/c1-21(47)46-19-36(20-46)17-45(18-36)16-30-35(50-3)44-28(15-41-30)26-9-5-7-24(33(26)38)23-6-4-8-25(32(23)37)27-14-40-29(34(43-27)49-2)13-39-12-22-10-11-31(48)42-22/h4-9,14-15,22,39H,10-13,16-20H2,1-3H3,(H,42,48)/t22-/m1/s1.
What are the key properties of (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 717.66 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139457777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).