methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

C21H23N3O6 — CID 102595669

IUPACmethyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1OC(C)=O)CCC[C@@H]2N(C=O)[C@H](C)c1ccccc1
InChIInChI=1S/C21H23N3O6/c1-13(15-8-5-4-6-9-15)24(12-25)16-10-7-11-23-19(16)22-17(21(28)29-3)18(20(23)27)30-14(2)26/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyOGIRCKKOGJQIPB-CJNGLKHVSA-N
MW413.43 g/mol
LogP2.01
Rot. Bonds6

About methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 102595669) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID102595669
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Namemethyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1OC(C)=O)CCC[C@@H]2N(C=O)[C@H](C)c1ccccc1
InChIInChI=1S/C21H23N3O6/c1-13(15-8-5-4-6-9-15)24(12-25)16-10-7-11-23-19(16)22-17(21(28)29-3)18(20(23)27)30-14(2)26/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyOGIRCKKOGJQIPB-CJNGLKHVSA-N
XLogP2.01
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (CID 102595669) is methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1OC(C)=O)CCC[C@@H]2N(C=O)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is OGIRCKKOGJQIPB-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13(15-8-5-4-6-9-15)24(12-25)16-10-7-11-23-19(16)22-17(21(28)29-3)18(20(23)27)30-14(2)26/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 102595669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).