methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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

C33H29ClFN7O4S — CID 153483210

About methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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 153483210) has the molecular formula C33H29ClFN7O4S and a molecular weight of 674.16 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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: 153483210
• Molecular Formula: C33H29ClFN7O4S
• Molecular Weight: 674.16 g/mol
• Exact Mass: 673.17
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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: [C-]#[N+]c1ccc(C#CCN2C[C@@H]3CN(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)c(OC)c1
• InChI: InChI=1S/C33H29ClFN7O4S/c1-36-22-8-6-20(27(16-22)45-2)5-4-11-41-18-23-17-40(12-13-42(23)33(41)44)19-26-28(32(43)46-3)29(24-9-7-21(35)15-25(24)34)39-30(38-26)31-37-10-14-47-31/h6-10,14-16,23,29H,11-13,17-19H2,2-3H3,(H,38,39)/t23-,29-/m0/s1
• InChIKey: GQQSYICTQFMMSP-IADCTJSHSA-N
• XLogP: 4.49
• TPSA: 103.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.16
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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 153483210) is methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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 [C-]#[N+]c1ccc(C#CCN2C[C@@H]3CN(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)c(OC)c1.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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 GQQSYICTQFMMSP-IADCTJSHSA-N. The full InChI is InChI=1S/C33H29ClFN7O4S/c1-36-22-8-6-20(27(16-22)45-2)5-4-11-41-18-23-17-40(12-13-42(23)33(41)44)19-26-28(32(43)46-3)29(24-9-7-21(35)15-25(24)34)39-30(38-26)31-37-10-14-47-31/h6-10,14-16,23,29H,11-13,17-19H2,2-3H3,(H,38,39)/t23-,29-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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 674.16 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[3-(4-isocyano-2-methoxyphenyl)prop-2-ynyl]-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 153483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).