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

C23H21N3O5S — CID 136849630

IUPAC(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide
SMILESO=C(C[C@@H](c1ccsc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C23H21N3O5S/c27-17-5-4-14(11-18(17)28)6-8-24-20(29)12-16(15-7-10-32-13-15)21-22(30)25-19-3-1-2-9-26(19)23(21)31/h1-5,7,9-11,13,16,27-28,30H,6,8,12H2,(H,24,29)/t16-/m0/s1
InChIKeyCROCKSWSSGZSOW-INIZCTEOSA-N
MW451.50 g/mol
LogP2.75
Rot. Bonds7

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

(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide (PubChem CID 136849630) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide
PubChem CID136849630
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide
SMILESO=C(C[C@@H](c1ccsc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C23H21N3O5S/c27-17-5-4-14(11-18(17)28)6-8-24-20(29)12-16(15-7-10-32-13-15)21-22(30)25-19-3-1-2-9-26(19)23(21)31/h1-5,7,9-11,13,16,27-28,30H,6,8,12H2,(H,24,29)/t16-/m0/s1
InChIKeyCROCKSWSSGZSOW-INIZCTEOSA-N
XLogP2.75
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 136699420
(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
2-hydroxy-4-oxo-N-(2-phenylethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681057
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121239017
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 (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide?
The IUPAC name of (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide (CID 136849630) is (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide is O=C(C[C@@H](c1ccsc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide?
The InChIKey is CROCKSWSSGZSOW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N3O5S/c27-17-5-4-14(11-18(17)28)6-8-24-20(29)12-16(15-7-10-32-13-15)21-22(30)25-19-3-1-2-9-26(19)23(21)31/h1-5,7,9-11,13,16,27-28,30H,6,8,12H2,(H,24,29)/t16-/m0/s1.
What are the key properties of (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide?
(3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide has a molecular weight of 451.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 136849630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).