benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

C38H49ClFN5O7S — CID 158855498

About benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (PubChem CID 158855498) has the molecular formula C38H49ClFN5O7S and a molecular weight of 774.36 g/mol. Its IUPAC name is benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.

Molecular Properties

• Compound Name: benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
• PubChem CID: 158855498
• Molecular Formula: C38H49ClFN5O7S
• Molecular Weight: 774.36 g/mol
• Exact Mass: 773.30
• IUPAC Name: benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
• SMILES: CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2[C@@H](C)[C@H]1COC.CCN[C@H](COC)[C@H](C)CC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C22H23FN4O4S.C16H25NO3.ClH/c1-4-26-16(11-31-3)12(2)27-10-15(19(28)20(29)18(27)22(26)30)21-25-24-17(32-21)9-13-5-7-14(23)8-6-13;1-4-17-15(12-19-3)13(2)10-16(18)20-11-14-8-6-5-7-9-14;/h5-8,10,12,16,29H,4,9,11H2,1-3H3;5-9,13,15,17H,4,10-12H2,1-3H3;1H/t12-,16+;13-,15-;/m01./s1
• InChIKey: RAZANIGSZJOHMB-HQYFRXDZSA-N
• XLogP: 5.66
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.36
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?

The IUPAC name of benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (CID 158855498) is benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.

What is the SMILES notation for benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?

The canonical SMILES for benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2[C@@H](C)[C@H]1COC.CCN[C@H](COC)[C@H](C)CC(=O)OCc1ccccc1.Cl.

What is the InChIKey of benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?

The InChIKey is RAZANIGSZJOHMB-HQYFRXDZSA-N. The full InChI is InChI=1S/C22H23FN4O4S.C16H25NO3.ClH/c1-4-26-16(11-31-3)12(2)27-10-15(19(28)20(29)18(27)22(26)30)21-25-24-17(32-21)9-13-5-7-14(23)8-6-13;1-4-17-15(12-19-3)13(2)10-16(18)20-11-14-8-6-5-7-9-14;/h5-8,10,12,16,29H,4,9,11H2,1-3H3;5-9,13,15,17H,4,10-12H2,1-3H3;1H/t12-,16+;13-,15-;/m01./s1.

What are the key properties of benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?

benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride has a molecular weight of 774.36 g/mol, XLogP of 5.66, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S)-4-(ethylamino)-5-methoxy-3-methylpentanoate;(3S,4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-4-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is sourced from PubChem (CID 158855498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).