(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide

C25H22ClN3O5 — CID 136699420

IUPAC(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
SMILESO=C(C[C@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C25H22ClN3O5/c26-17-7-5-16(6-8-17)18(23-24(33)28-21-3-1-2-12-29(21)25(23)34)14-22(32)27-11-10-15-4-9-19(30)20(31)13-15/h1-9,12-13,18,30-31,33H,10-11,14H2,(H,27,32)/t18-/m1/s1
InChIKeyOLGALTVWARGNHX-GOSISDBHSA-N
MW479.92 g/mol
LogP3.35
Rot. Bonds7

About (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide

(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide (PubChem CID 136699420) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
PubChem CID136699420
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
SMILESO=C(C[C@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C25H22ClN3O5/c26-17-7-5-16(6-8-17)18(23-24(33)28-21-3-1-2-12-29(21)25(23)34)14-22(32)27-11-10-15-4-9-19(30)20(31)13-15/h1-9,12-13,18,30-31,33H,10-11,14H2,(H,27,32)/t18-/m1/s1
InChIKeyOLGALTVWARGNHX-GOSISDBHSA-N
XLogP3.35
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide
CID 136849630
(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinoxalin-6-ylpropanamide
CID 136902537
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide
CID 135639651
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
methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
2-hydroxy-4-oxo-N-(2-phenylethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681057
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 97266249
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458493

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?
The IUPAC name of (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide (CID 136699420) is (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide is O=C(C[C@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?
The InChIKey is OLGALTVWARGNHX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c26-17-7-5-16(6-8-17)18(23-24(33)28-21-3-1-2-12-29(21)25(23)34)14-22(32)27-11-10-15-4-9-19(30)20(31)13-15/h1-9,12-13,18,30-31,33H,10-11,14H2,(H,27,32)/t18-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?
(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide has a molecular weight of 479.92 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 136699420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).