methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C41H42ClFN8O6S — CID 137385415

About methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137385415) has the molecular formula C41H42ClFN8O6S and a molecular weight of 829.35 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137385415
• Molecular Formula: C41H42ClFN8O6S
• Molecular Weight: 829.35 g/mol
• Exact Mass: 828.26
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)NCCCC(=O)N(C)C)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C41H42ClFN8O6S/c1-48(2)34(52)5-4-16-44-38(53)25-6-11-29(12-7-25)57-30-13-9-27(10-14-30)51-23-28-22-49(18-19-50(28)41(51)55)24-33-35(40(54)56-3)36(31-15-8-26(43)21-32(31)42)47-37(46-33)39-45-17-20-58-39/h6-15,17,20-21,28,36H,4-5,16,18-19,22-24H2,1-3H3,(H,44,53)(H,46,47)/t28-,36-/m0/s1
• InChIKey: OFVFHHVLHGJUON-GOOPYHEFSA-N
• XLogP: 5.47
• TPSA: 149.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137385415) is methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)NCCCC(=O)N(C)C)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is OFVFHHVLHGJUON-GOOPYHEFSA-N. The full InChI is InChI=1S/C41H42ClFN8O6S/c1-48(2)34(52)5-4-16-44-38(53)25-6-11-29(12-7-25)57-30-13-9-27(10-14-30)51-23-28-22-49(18-19-50(28)41(51)55)24-33-35(40(54)56-3)36(31-15-8-26(43)21-32(31)42)47-37(46-33)39-45-17-20-58-39/h6-15,17,20-21,28,36H,4-5,16,18-19,22-24H2,1-3H3,(H,44,53)(H,46,47)/t28-,36-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 829.35 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137385415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).