(5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H40Cl2N6O4 — CID 175561162

About (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175561162) has the molecular formula C35H40Cl2N6O4 and a molecular weight of 679.65 g/mol. Its IUPAC name is (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175561162
• Molecular Formula: C35H40Cl2N6O4
• Molecular Weight: 679.65 g/mol
• Exact Mass: 678.25
• IUPAC Name: (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(c3cnc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CN1CC(C)(CO)C1
• InChI: InChI=1S/C35H40Cl2N6O4/c1-34(21-44)19-43(20-34)18-22-10-12-28(41-32(22)46-2)35(14-6-8-25(31(35)37)24-7-4-5-9-26(24)36)29-17-39-27(33(42-29)47-3)16-38-15-23-11-13-30(45)40-23/h4-10,12,14,17,23,31,38,44H,11,13,15-16,18-21H2,1-3H3,(H,40,45)/t23-,31?,35?/m0/s1
• InChIKey: FBEDKCNPJBDPPA-CFPCUSEQSA-N
• XLogP: 4.27
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 175561162) is (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(c3cnc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CN1CC(C)(CO)C1.

What is the InChIKey of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is FBEDKCNPJBDPPA-CFPCUSEQSA-N. The full InChI is InChI=1S/C35H40Cl2N6O4/c1-34(21-44)19-43(20-34)18-22-10-12-28(41-32(22)46-2)35(14-6-8-25(31(35)37)24-7-4-5-9-26(24)36)29-17-39-27(33(42-29)47-3)16-38-15-23-11-13-30(45)40-23/h4-10,12,14,17,23,31,38,44H,11,13,15-16,18-21H2,1-3H3,(H,40,45)/t23-,31?,35?/m0/s1.

What are the key properties of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 679.65 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175561162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).