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

C28H24N4O5 — CID 135639651

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide
SMILESO=C(CC(c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C28H24N4O5/c33-22-9-6-17(14-23(22)34)10-12-30-25(35)16-20(18-7-8-21-19(15-18)4-3-11-29-21)26-27(36)31-24-5-1-2-13-32(24)28(26)37/h1-9,11,13-15,20,33-34,36H,10,12,16H2,(H,30,35)
InChIKeyPLRAXRBRZCYMKK-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.24
Rot. Bonds7

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide (PubChem CID 135639651) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide
PubChem CID135639651
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide
SMILESO=C(CC(c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C28H24N4O5/c33-22-9-6-17(14-23(22)34)10-12-30-25(35)16-20(18-7-8-21-19(15-18)4-3-11-29-21)26-27(36)31-24-5-1-2-13-32(24)28(26)37/h1-9,11,13-15,20,33-34,36H,10,12,16H2,(H,30,35)
InChIKeyPLRAXRBRZCYMKK-UHFFFAOYSA-N
XLogP3.24
TPSA137.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide (CID 135639651) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide is O=C(CC(c1ccc2ncccc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide?
The InChIKey is PLRAXRBRZCYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-22-9-6-17(14-23(22)34)10-12-30-25(35)16-20(18-7-8-21-19(15-18)4-3-11-29-21)26-27(36)31-24-5-1-2-13-32(24)28(26)37/h1-9,11,13-15,20,33-34,36H,10,12,16H2,(H,30,35).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide has a molecular weight of 496.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-quinolin-6-ylpropanamide is sourced from PubChem (CID 135639651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).