4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid

C22H17N3O6 — CID 27881692

IUPAC4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H17N3O6/c26-14-9-12(15-2-1-7-31-15)8-13-17(14)16(10-3-5-11(6-4-10)21(28)29)18-19(23-13)24-22(30)25-20(18)27/h1-7,12,16H,8-9H2,(H,28,29)(H3,23,24,25,27,30)/t12-,16+/m0/s1
InChIKeyDOXRGRFTMPVVJG-BLLLJJGKSA-N
MW419.39 g/mol
LogP2.31
Rot. Bonds3

About 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid

4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid (PubChem CID 27881692) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid
PubChem CID27881692
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H17N3O6/c26-14-9-12(15-2-1-7-31-15)8-13-17(14)16(10-3-5-11(6-4-10)21(28)29)18-19(23-13)24-22(30)25-20(18)27/h1-7,12,16H,8-9H2,(H,28,29)(H3,23,24,25,27,30)/t12-,16+/m0/s1
InChIKeyDOXRGRFTMPVVJG-BLLLJJGKSA-N
XLogP2.31
TPSA145.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid with MolForge

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Related Compounds

(4R,7R)-7-(furan-2-yl)-4-(5-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27881986
(4S,7R)-4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135913484
4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135646151
methyl 4-(4-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2950765
(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881109
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1427416
5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 17221006
methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 2927016
(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid?
The IUPAC name of 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid (CID 27881692) is 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid?
The canonical SMILES for 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid is O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid?
The InChIKey is DOXRGRFTMPVVJG-BLLLJJGKSA-N. The full InChI is InChI=1S/C22H17N3O6/c26-14-9-12(15-2-1-7-31-15)8-13-17(14)16(10-3-5-11(6-4-10)21(28)29)18-19(23-13)24-22(30)25-20(18)27/h1-7,12,16H,8-9H2,(H,28,29)(H3,23,24,25,27,30)/t12-,16+/m0/s1.
What are the key properties of 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid?
4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid has a molecular weight of 419.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,8S)-8-(furan-2-yl)-2,4,6-trioxo-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoic acid is sourced from PubChem (CID 27881692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).