methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C22H18N2O7 — CID 136676501

IUPACmethyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C22H18N2O7/c1-29-12-6-7-16-14(9-12)20(26)15(11-31-16)13(10-18(25)30-2)19-21(27)23-17-5-3-4-8-24(17)22(19)28/h3-9,11,13,27H,10H2,1-2H3/t13-/m0/s1
InChIKeyRKOXKXWZKXKORZ-ZDUSSCGKSA-N
MW422.39 g/mol
LogP2.21
Rot. Bonds5

About methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 136676501) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
PubChem CID136676501
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Namemethyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C22H18N2O7/c1-29-12-6-7-16-14(9-12)20(26)15(11-31-16)13(10-18(25)30-2)19-21(27)23-17-5-3-4-8-24(17)22(19)28/h3-9,11,13,27H,10H2,1-2H3/t13-/m0/s1
InChIKeyRKOXKXWZKXKORZ-ZDUSSCGKSA-N
XLogP2.21
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676500
methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676762
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 97425350
methyl 3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 135639646
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 136676601
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124877041
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124879808
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 71827297
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 136676505
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 127253150

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 136676501) is methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)nc2ccccn2c1=O.
What is the InChIKey of methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The InChIKey is RKOXKXWZKXKORZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-29-12-6-7-16-14(9-12)20(26)15(11-31-16)13(10-18(25)30-2)19-21(27)23-17-5-3-4-8-24(17)22(19)28/h3-9,11,13,27H,10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 422.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 136676501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).