3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid

C35H37ClFN7O6S — CID 137385336

IUPAC3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(N5CCO[C@H](CCC(=O)O)C5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H37ClFN7O6S/c1-49-34(47)30-28(39-32(33-38-10-15-51-33)40-31(30)26-8-2-21(37)16-27(26)36)20-41-11-12-43-24(17-41)18-44(35(43)48)23-5-3-22(4-6-23)42-13-14-50-25(19-42)7-9-29(45)46/h2-6,8,10,15-16,24-25,31H,7,9,11-14,17-20H2,1H3,(H,39,40)(H,45,46)/t24-,25+,31-/m0/s1
InChIKeyRODVALMOGDCQAX-NTWBYJAHSA-N
MW738.24 g/mol
LogP4.15
Rot. Bonds10

About 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid

3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid (PubChem CID 137385336) has the molecular formula C35H37ClFN7O6S and a molecular weight of 738.24 g/mol. Its IUPAC name is 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid
PubChem CID137385336
Molecular FormulaC35H37ClFN7O6S
Molecular Weight738.24 g/mol
Exact Mass737.22
IUPAC Name3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(N5CCO[C@H](CCC(=O)O)C5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H37ClFN7O6S/c1-49-34(47)30-28(39-32(33-38-10-15-51-33)40-31(30)26-8-2-21(37)16-27(26)36)20-41-11-12-43-24(17-41)18-44(35(43)48)23-5-3-22(4-6-23)42-13-14-50-25(19-42)7-9-29(45)46/h2-6,8,10,15-16,24-25,31H,7,9,11-14,17-20H2,1H3,(H,39,40)(H,45,46)/t24-,25+,31-/m0/s1
InChIKeyRODVALMOGDCQAX-NTWBYJAHSA-N
XLogP4.15
TPSA140.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid (CID 137385336) is 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(N5CCO[C@H](CCC(=O)O)C5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid?
The InChIKey is RODVALMOGDCQAX-NTWBYJAHSA-N. The full InChI is InChI=1S/C35H37ClFN7O6S/c1-49-34(47)30-28(39-32(33-38-10-15-51-33)40-31(30)26-8-2-21(37)16-27(26)36)20-41-11-12-43-24(17-41)18-44(35(43)48)23-5-3-22(4-6-23)42-13-14-50-25(19-42)7-9-29(45)46/h2-6,8,10,15-16,24-25,31H,7,9,11-14,17-20H2,1H3,(H,39,40)(H,45,46)/t24-,25+,31-/m0/s1.
What are the key properties of 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid?
3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid has a molecular weight of 738.24 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 137385336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).