(5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C38H41Cl2N7O4 — CID 139457776

IUPAC(5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H41Cl2N7O4/c1-22-13-30(44-36(50-3)29(22)17-46-18-38(19-46)20-47(21-38)23(2)48)27-9-5-7-25(34(27)39)26-8-6-10-28(35(26)40)31-16-42-32(37(45-31)51-4)15-41-14-24-11-12-33(49)43-24/h5-10,13,16,24,41H,11-12,14-15,17-21H2,1-4H3,(H,43,49)/t24-/m0/s1
InChIKeyFTWXUBZUHNNTET-DEOSSOPVSA-N
MW730.70 g/mol
LogP5.54
Rot. Bonds11

About (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139457776) has the molecular formula C38H41Cl2N7O4 and a molecular weight of 730.70 g/mol. Its IUPAC name is (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139457776
Molecular FormulaC38H41Cl2N7O4
Molecular Weight730.70 g/mol
Exact Mass729.26
IUPAC Name(5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H41Cl2N7O4/c1-22-13-30(44-36(50-3)29(22)17-46-18-38(19-46)20-47(21-38)23(2)48)27-9-5-7-25(34(27)39)26-8-6-10-28(35(26)40)31-16-42-32(37(45-31)51-4)15-41-14-24-11-12-33(49)43-24/h5-10,13,16,24,41H,11-12,14-15,17-21H2,1-4H3,(H,43,49)/t24-/m0/s1
InChIKeyFTWXUBZUHNNTET-DEOSSOPVSA-N
XLogP5.54
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-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-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139457776) is (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-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-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is FTWXUBZUHNNTET-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H41Cl2N7O4/c1-22-13-30(44-36(50-3)29(22)17-46-18-38(19-46)20-47(21-38)23(2)48)27-9-5-7-25(34(27)39)26-8-6-10-28(35(26)40)31-16-42-32(37(45-31)51-4)15-41-14-24-11-12-33(49)43-24/h5-10,13,16,24,41H,11-12,14-15,17-21H2,1-4H3,(H,43,49)/t24-/m0/s1.
What are the key properties of (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 730.70 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139457776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).