3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one

C29H37ClN4O5 — CID 142964529

About 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one

3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one (PubChem CID 142964529) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one
• PubChem CID: 142964529
• Molecular Formula: C29H37ClN4O5
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one
• SMILES: CCO[C@H]1CN(C(O)OCc2ccccc2)CC1CNc1c(CC)nc(-c2ccc(OC)cc2Cl)c(=O)n1C
• InChI: InChI=1S/C29H37ClN4O5/c1-5-24-27(33(3)28(35)26(32-24)22-13-12-21(37-4)14-23(22)30)31-15-20-16-34(17-25(20)38-6-2)29(36)39-18-19-10-8-7-9-11-19/h7-14,20,25,29,31,36H,5-6,15-18H2,1-4H3/t20?,25-,29?/m0/s1
• InChIKey: XGAUHLNHJSFMQS-GFVSZVCXSA-N
• XLogP: 3.91
• TPSA: 98.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one?

The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one (CID 142964529) is 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one.

What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one?

The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one is CCO[C@H]1CN(C(O)OCc2ccccc2)CC1CNc1c(CC)nc(-c2ccc(OC)cc2Cl)c(=O)n1C.

What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one?

The InChIKey is XGAUHLNHJSFMQS-GFVSZVCXSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-5-24-27(33(3)28(35)26(32-24)22-13-12-21(37-4)14-23(22)30)31-15-20-16-34(17-25(20)38-6-2)29(36)39-18-19-10-8-7-9-11-19/h7-14,20,25,29,31,36H,5-6,15-18H2,1-4H3/t20?,25-,29?/m0/s1.

What are the key properties of 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one?

3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one has a molecular weight of 557.09 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-methoxyphenyl)-6-[[(4R)-4-ethoxy-1-[hydroxy(phenylmethoxy)methyl]pyrrolidin-3-yl]methylamino]-5-ethyl-1-methylpyrazin-2-one is sourced from PubChem (CID 142964529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).