2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide

C26H35N5O3 — CID 118934914

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCCC(O)CN3CCc4ccccc4C3)ccn2)CC1
InChIInChI=1S/C26H35N5O3/c1-19(32)31-14-9-23(10-15-31)29-25-16-21(6-11-27-25)26(34)28-12-7-24(33)18-30-13-8-20-4-2-3-5-22(20)17-30/h2-6,11,16,23-24,33H,7-10,12-15,17-18H2,1H3,(H,27,29)(H,28,34)
InChIKeyDVUNMYPDSZQKOL-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.04
Rot. Bonds8

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide (PubChem CID 118934914) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
PubChem CID118934914
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCCC(O)CN3CCc4ccccc4C3)ccn2)CC1
InChIInChI=1S/C26H35N5O3/c1-19(32)31-14-9-23(10-15-31)29-25-16-21(6-11-27-25)26(34)28-12-7-24(33)18-30-13-8-20-4-2-3-5-22(20)17-30/h2-6,11,16,23-24,33H,7-10,12-15,17-18H2,1H3,(H,27,29)(H,28,34)
InChIKeyDVUNMYPDSZQKOL-UHFFFAOYSA-N
XLogP2.04
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[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
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934801
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-(methanesulfonamido)propyl]pyridine-4-carboxamide
CID 123191309
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049
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
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
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
CID 130214978
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118611143

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide (CID 118934914) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCCC(O)CN3CCc4ccccc4C3)ccn2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
The InChIKey is DVUNMYPDSZQKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-19(32)31-14-9-23(10-15-31)29-25-16-21(6-11-27-25)26(34)28-12-7-24(33)18-30-13-8-20-4-2-3-5-22(20)17-30/h2-6,11,16,23-24,33H,7-10,12-15,17-18H2,1H3,(H,27,29)(H,28,34).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide is sourced from PubChem (CID 118934914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).