methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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

C40H41ClFN7O6S — CID 137385410

About methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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-[(1-methoxy-2-methylpropan-2-yl)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 137385410) has the molecular formula C40H41ClFN7O6S and a molecular weight of 802.33 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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-[(1-methoxy-2-methylpropan-2-yl)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: 137385410
• Molecular Formula: C40H41ClFN7O6S
• Molecular Weight: 802.33 g/mol
• Exact Mass: 801.25
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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: COCC(C)(C)NC(=O)c1ccc(Oc2ccc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)cc2)cc1
• InChI: InChI=1S/C40H41ClFN7O6S/c1-40(2,23-53-3)46-36(50)24-5-10-28(11-6-24)55-29-12-8-26(9-13-29)49-21-27-20-47(16-17-48(27)39(49)52)22-32-33(38(51)54-4)34(30-14-7-25(42)19-31(30)41)45-35(44-32)37-43-15-18-56-37/h5-15,18-19,27,34H,16-17,20-23H2,1-4H3,(H,44,45)(H,46,50)/t27-,34-/m0/s1
• InChIKey: SZOKGUJDXQSSNK-FOPBOCKXSA-N
• XLogP: 6.03
• TPSA: 137.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.33
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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-[(1-methoxy-2-methylpropan-2-yl)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 137385410) is methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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-[(1-methoxy-2-methylpropan-2-yl)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-[(1-methoxy-2-methylpropan-2-yl)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 COCC(C)(C)NC(=O)c1ccc(Oc2ccc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)cc2)cc1.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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 SZOKGUJDXQSSNK-FOPBOCKXSA-N. The full InChI is InChI=1S/C40H41ClFN7O6S/c1-40(2,23-53-3)46-36(50)24-5-10-28(11-6-24)55-29-12-8-26(9-13-29)49-21-27-20-47(16-17-48(27)39(49)52)22-32-33(38(51)54-4)34(30-14-7-25(42)19-31(30)41)45-35(44-32)37-43-15-18-56-37/h5-15,18-19,27,34H,16-17,20-23H2,1-4H3,(H,44,45)(H,46,50)/t27-,34-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-[(1-methoxy-2-methylpropan-2-yl)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-[(1-methoxy-2-methylpropan-2-yl)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 802.33 g/mol, XLogP of 6.03, 12 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-[(1-methoxy-2-methylpropan-2-yl)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 137385410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).