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

C25H26N4O5 — CID 146048801

IUPACN-(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
SMILESO=C(CC(c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NC1CN2CCC1CC2
InChIInChI=1S/C25H26N4O5/c30-22(26-18-13-28-9-6-15(18)7-10-28)12-17(16-4-5-19-20(11-16)34-14-33-19)23-24(31)27-21-3-1-2-8-29(21)25(23)32/h1-5,8,11,15,17-18,31H,6-7,9-10,12-14H2,(H,26,30)
InChIKeyCDVMKLNTMRENTL-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.86
Rot. Bonds5

About 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

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 (PubChem CID 146048801) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID146048801
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-(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
SMILESO=C(CC(c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NC1CN2CCC1CC2
InChIInChI=1S/C25H26N4O5/c30-22(26-18-13-28-9-6-15(18)7-10-28)12-17(16-4-5-19-20(11-16)34-14-33-19)23-24(31)27-21-3-1-2-8-29(21)25(23)32/h1-5,8,11,15,17-18,31H,6-7,9-10,12-14H2,(H,26,30)
InChIKeyCDVMKLNTMRENTL-UHFFFAOYSA-N
XLogP1.86
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide
CID 125429313
(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
N-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681052
methyl 3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 135639646
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 136676601
methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
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
(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)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NC1CN2CCC1CC2.
What is the InChIKey of 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?
The InChIKey is CDVMKLNTMRENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c30-22(26-18-13-28-9-6-15(18)7-10-28)12-17(16-4-5-19-20(11-16)34-14-33-19)23-24(31)27-21-3-1-2-8-29(21)25(23)32/h1-5,8,11,15,17-18,31H,6-7,9-10,12-14H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 462.51 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146048801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).