2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide

C33H42FN7O5 — CID 166672484

IUPAC2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)c(F)cc4C3)cc(N3CCCCC3)n2)C1
InChIInChI=1S/C33H42FN7O5/c1-21-30(46-20-36-21)19-45-29-11-23-6-9-39(15-25(23)10-28(29)34)18-27(43)14-35-33(44)24-12-31(37-26-16-41(17-26)22(2)42)38-32(13-24)40-7-4-3-5-8-40/h10-13,20,26-27,43H,3-9,14-19H2,1-2H3,(H,35,44)(H,37,38)
InChIKeyGPDYTHLLSYMQJG-UHFFFAOYSA-N
MW635.74 g/mol
LogP2.88
Rot. Bonds11

About 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide

2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide (PubChem CID 166672484) has the molecular formula C33H42FN7O5 and a molecular weight of 635.74 g/mol. Its IUPAC name is 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide
PubChem CID166672484
Molecular FormulaC33H42FN7O5
Molecular Weight635.74 g/mol
Exact Mass635.32
IUPAC Name2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)c(F)cc4C3)cc(N3CCCCC3)n2)C1
InChIInChI=1S/C33H42FN7O5/c1-21-30(46-20-36-21)19-45-29-11-23-6-9-39(15-25(23)10-28(29)34)18-27(43)14-35-33(44)24-12-31(37-26-16-41(17-26)22(2)42)38-32(13-24)40-7-4-3-5-8-40/h10-13,20,26-27,43H,3-9,14-19H2,1-2H3,(H,35,44)(H,37,38)
InChIKeyGPDYTHLLSYMQJG-UHFFFAOYSA-N
XLogP2.88
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-piperidin-1-ylpyridine-4-carboxamide
CID 166672403
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
CID 166672133
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 162458116
2-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[4-(2-methylpropanoyl)piperazin-1-yl]pyridine-4-carboxamide
CID 166672339
2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 158413357
6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 166672185
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 159874963
6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 166672289
1-[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-yl-4-pyridinyl]-4-hydroxy-5-[2-[(4-methyl-1,3-oxazol-5-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pentan-1-one
CID 162219137
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049
(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane
CID 160815218
N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide
CID 159232593

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide (CID 166672484) is 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide is CC(=O)N1CC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)c(F)cc4C3)cc(N3CCCCC3)n2)C1.
What is the InChIKey of 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide?
The InChIKey is GPDYTHLLSYMQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN7O5/c1-21-30(46-20-36-21)19-45-29-11-23-6-9-39(15-25(23)10-28(29)34)18-27(43)14-35-33(44)24-12-31(37-26-16-41(17-26)22(2)42)38-32(13-24)40-7-4-3-5-8-40/h10-13,20,26-27,43H,3-9,14-19H2,1-2H3,(H,35,44)(H,37,38).
What are the key properties of 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide?
2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide has a molecular weight of 635.74 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 166672484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).