(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide

C27H23N5O5 — CID 136902537

IUPAC(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide
SMILESO=C(C[C@@H](c1ccc2nccnc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C27H23N5O5/c33-21-7-4-16(13-22(21)34)8-9-30-24(35)15-18(17-5-6-19-20(14-17)29-11-10-28-19)25-26(36)31-23-3-1-2-12-32(23)27(25)37/h1-7,10-14,18,33-34,36H,8-9,15H2,(H,30,35)/t18-/m0/s1
InChIKeyOTTDJKIVHNSACF-SFHVURJKSA-N
MW497.51 g/mol
LogP2.64
Rot. Bonds7

About (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide

(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide (PubChem CID 136902537) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide
PubChem CID136902537
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide
SMILESO=C(C[C@@H](c1ccc2nccnc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C27H23N5O5/c33-21-7-4-16(13-22(21)34)8-9-30-24(35)15-18(17-5-6-19-20(14-17)29-11-10-28-19)25-26(36)31-23-3-1-2-12-32(23)27(25)37/h1-7,10-14,18,33-34,36H,8-9,15H2,(H,30,35)/t18-/m0/s1
InChIKeyOTTDJKIVHNSACF-SFHVURJKSA-N
XLogP2.64
TPSA149.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide
CID 135639651
(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 136699420
(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide
CID 136849630
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 135637117
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 135639662
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide
CID 135639647
(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 136678713
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 135639720
2-hydroxy-4-oxo-N-(2-phenylethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681057
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 146048801
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458493
2-hydroxy-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681058

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide?
The IUPAC name of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide (CID 136902537) is (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide.
What is the SMILES notation for (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide?
The canonical SMILES for (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide is O=C(C[C@@H](c1ccc2nccnc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide?
The InChIKey is OTTDJKIVHNSACF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23N5O5/c33-21-7-4-16(13-22(21)34)8-9-30-24(35)15-18(17-5-6-19-20(14-17)29-11-10-28-19)25-26(36)31-23-3-1-2-12-32(23)27(25)37/h1-7,10-14,18,33-34,36H,8-9,15H2,(H,30,35)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide?
(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide has a molecular weight of 497.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide is sourced from PubChem (CID 136902537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).