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

C22H17N3O7 — CID 136676601

IUPACmethyl (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
SMILESCOC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C22H17N3O7/c1-30-18(26)8-12(19-21(28)24-17-4-2-3-5-25(17)22(19)29)13-6-11-7-15-16(32-10-31-15)9-14(11)23-20(13)27/h2-7,9,12,28H,8,10H2,1H3,(H,23,27)/t12-/m1/s1
InChIKeyOODYZWFYFUCWCM-GFCCVEGCSA-N
MW435.39 g/mol
LogP1.67
Rot. Bonds4

About 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

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 (PubChem CID 136676601) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID136676601
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C22H17N3O7/c1-30-18(26)8-12(19-21(28)24-17-4-2-3-5-25(17)22(19)29)13-6-11-7-15-16(32-10-31-15)9-14(11)23-20(13)27/h2-7,9,12,28H,8,10H2,1H3,(H,23,27)/t12-/m1/s1
InChIKeyOODYZWFYFUCWCM-GFCCVEGCSA-N
XLogP1.67
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 99994063
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-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 91638048
methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 124917508
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676501
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676500
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-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 135636542
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 124917544
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 97423920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)nc2ccccn2c1=O.
What is the InChIKey of 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?
The InChIKey is OODYZWFYFUCWCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-30-18(26)8-12(19-21(28)24-17-4-2-3-5-25(17)22(19)29)13-6-11-7-15-16(32-10-31-15)9-14(11)23-20(13)27/h2-7,9,12,28H,8,10H2,1H3,(H,23,27)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 435.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136676601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).