2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide

C25H31N5O3 — CID 139296941

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC3CN4Cc5ccccc5CC4O3)ccn2)CC1
InChIInChI=1S/C25H31N5O3/c1-17(31)29-10-7-21(8-11-29)28-23-12-19(6-9-26-23)25(32)27-14-22-16-30-15-20-5-3-2-4-18(20)13-24(30)33-22/h2-6,9,12,21-22,24H,7-8,10-11,13-16H2,1H3,(H,26,28)(H,27,32)
InChIKeyYRXDZUAQEVRJTN-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.02
Rot. Bonds5

About 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide (PubChem CID 139296941) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide
PubChem CID139296941
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC3CN4Cc5ccccc5CC4O3)ccn2)CC1
InChIInChI=1S/C25H31N5O3/c1-17(31)29-10-7-21(8-11-29)28-23-12-19(6-9-26-23)25(32)27-14-22-16-30-15-20-5-3-2-4-18(20)13-24(30)33-22/h2-6,9,12,21-22,24H,7-8,10-11,13-16H2,1H3,(H,26,28)(H,27,32)
InChIKeyYRXDZUAQEVRJTN-UHFFFAOYSA-N
XLogP2.02
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 90245998
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide
CID 123191309
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide
CID 139296960
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
CID 79071043
2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 144655479
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)butyl]pyridine-4-carboxamide
CID 118616776
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
CID 157236135
ethyl 4-[[4-(propylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109165045
3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid
CID 118918283

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide (CID 139296941) is 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC3CN4Cc5ccccc5CC4O3)ccn2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide?
The InChIKey is YRXDZUAQEVRJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(31)29-10-7-21(8-11-29)28-23-12-19(6-9-26-23)25(32)27-14-22-16-30-15-20-5-3-2-4-18(20)13-24(30)33-22/h2-6,9,12,21-22,24H,7-8,10-11,13-16H2,1H3,(H,26,28)(H,27,32).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-(3,5,10,10a-tetrahydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-2-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 139296941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).