methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C30H38N6O6S — CID 155097846

About methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155097846) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 155097846
• Molecular Formula: C30H38N6O6S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.26
• IUPAC Name: methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC[C@@H]1[C@H]2CN(c3ccc(C(C)(C)C(=O)OC)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](C)N=C(c2nccs2)N1
• InChI: InChI=1S/C30H38N6O6S/c1-18-24(27(37)41-5)21(33-25(32-18)26-31-11-14-43-26)15-34-12-13-35-22(23(34)17-40-4)16-36(29(35)39)20-9-7-19(8-10-20)30(2,3)28(38)42-6/h7-11,14,18,22-23H,12-13,15-17H2,1-6H3,(H,32,33)/t18-,22+,23+/m0/s1
• InChIKey: SFNDQKOSCQACKW-CDNPAEQRSA-N
• XLogP: 2.40
• TPSA: 125.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155097846) is methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC[C@@H]1[C@H]2CN(c3ccc(C(C)(C)C(=O)OC)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](C)N=C(c2nccs2)N1.

What is the InChIKey of methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is SFNDQKOSCQACKW-CDNPAEQRSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-18-24(27(37)41-5)21(33-25(32-18)26-31-11-14-43-26)15-34-12-13-35-22(23(34)17-40-4)16-36(29(35)39)20-9-7-19(8-10-20)30(2,3)28(38)42-6/h7-11,14,18,22-23H,12-13,15-17H2,1-6H3,(H,32,33)/t18-,22+,23+/m0/s1.

What are the key properties of methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 610.74 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155097846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).