6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide

C22H28N6O3 — CID 118554065

IUPAC6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cnn2)C1
InChIInChI=1S/C22H28N6O3/c1-15(29)28-12-19(13-28)25-21-8-18(9-24-26-21)22(31)23-10-20(30)14-27-7-6-16-4-2-3-5-17(16)11-27/h2-5,8-9,19-20,30H,6-7,10-14H2,1H3,(H,23,31)(H,25,26)/t20-/m0/s1
InChIKeyRVZVLRNLXLLZIP-FQEVSTJZSA-N
MW424.51 g/mol
LogP0.27
Rot. Bonds7

About 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide

6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide (PubChem CID 118554065) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
PubChem CID118554065
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cnn2)C1
InChIInChI=1S/C22H28N6O3/c1-15(29)28-12-19(13-28)25-21-8-18(9-24-26-21)22(31)23-10-20(30)14-27-7-6-16-4-2-3-5-17(16)11-27/h2-5,8-9,19-20,30H,6-7,10-14H2,1H3,(H,23,31)(H,25,26)/t20-/m0/s1
InChIKeyRVZVLRNLXLLZIP-FQEVSTJZSA-N
XLogP0.27
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 118552536
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide
CID 139296854
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)amino]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 139296897
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide?
The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide (CID 118554065) is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide is CC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cnn2)C1.
What is the InChIKey of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide?
The InChIKey is RVZVLRNLXLLZIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-15(29)28-12-19(13-28)25-21-8-18(9-24-26-21)22(31)23-10-20(30)14-27-7-6-16-4-2-3-5-17(16)11-27/h2-5,8-9,19-20,30H,6-7,10-14H2,1H3,(H,23,31)(H,25,26)/t20-/m0/s1.
What are the key properties of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide?
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide is sourced from PubChem (CID 118554065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).