1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide

C21H29ClN4O3 — CID 56509907

IUPAC1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H29ClN4O3/c1-15(2)29-11-3-8-23-21(28)16-6-9-25(10-7-16)14-18-12-20(27)26-13-17(22)4-5-19(26)24-18/h4-5,12-13,15-16H,3,6-11,14H2,1-2H3,(H,23,28)
InChIKeyOICJOYBJXQWBGH-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.49
Rot. Bonds8

About 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide

1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide (PubChem CID 56509907) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
PubChem CID56509907
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H29ClN4O3/c1-15(2)29-11-3-8-23-21(28)16-6-9-25(10-7-16)14-18-12-20(27)26-13-17(22)4-5-19(26)24-18/h4-5,12-13,15-16H,3,6-11,14H2,1-2H3,(H,23,28)
InChIKeyOICJOYBJXQWBGH-UHFFFAOYSA-N
XLogP2.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 87014166
tert-butyl N-[1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
CID 60512447
2-[(4-aminopiperidin-1-yl)methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119907105
1-[2-(2,5-dichlorophenoxy)ethyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 112828824
1-(3-chlorophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 17153129
7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106672517
1-[3-(2-chlorophenyl)sulfanylpropyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 56510035
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 99826884
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 56509650
7-chloro-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672390
1-phenyl-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 17152501
7-chloro-2-[[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55627437

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide (CID 56509907) is 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide is CC(C)OCCCNC(=O)C1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
The InChIKey is OICJOYBJXQWBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-15(2)29-11-3-8-23-21(28)16-6-9-25(10-7-16)14-18-12-20(27)26-13-17(22)4-5-19(26)24-18/h4-5,12-13,15-16H,3,6-11,14H2,1-2H3,(H,23,28).
What are the key properties of 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 56509907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).