N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one

C39H46Cl2N6O3 — CID 160719013

About N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one

N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one (PubChem CID 160719013) has the molecular formula C39H46Cl2N6O3 and a molecular weight of 717.74 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one
• PubChem CID: 160719013
• Molecular Formula: C39H46Cl2N6O3
• Molecular Weight: 717.74 g/mol
• Exact Mass: 716.30
• IUPAC Name: N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(C)c3Cl)nc2OC)C1.COc1nc(-c2cccc(C)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C20H24ClN3O.C19H22ClN3O2/c1-13-7-8-15(9-13)10-22-11-18-20(25-3)24-17(12-23-18)16-6-4-5-14(2)19(16)21;1-12-5-3-7-14(18(12)20)16-11-21-15(19(23-16)25-2)8-4-6-13-9-10-17(24)22-13/h4-6,12,15,22H,1,7-11H2,2-3H3;3,5,7,11,13H,4,6,8-10H2,1-2H3,(H,22,24)/t15-;13-/m11/s1
• InChIKey: RSVVWJCIXKUNCC-UEVMWXEFSA-N
• XLogP: 8.28
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.74
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

The IUPAC name of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one (CID 160719013) is N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one.

What is the SMILES notation for N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

The canonical SMILES for N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one is C=C1CC[C@@H](CNCc2ncc(-c3cccc(C)c3Cl)nc2OC)C1.COc1nc(-c2cccc(C)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1.

What is the InChIKey of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

The InChIKey is RSVVWJCIXKUNCC-UEVMWXEFSA-N. The full InChI is InChI=1S/C20H24ClN3O.C19H22ClN3O2/c1-13-7-8-15(9-13)10-22-11-18-20(25-3)24-17(12-23-18)16-6-4-5-14(2)19(16)21;1-12-5-3-7-14(18(12)20)16-11-21-15(19(23-16)25-2)8-4-6-13-9-10-17(24)22-13/h4-6,12,15,22H,1,7-11H2,2-3H3;3,5,7,11,13H,4,6,8-10H2,1-2H3,(H,22,24)/t15-;13-/m11/s1.

What are the key properties of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 717.74 g/mol, XLogP of 8.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 160719013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).