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

C36H49N7O5 — CID 166672339

IUPAC2-(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
SMILESCc1ncoc1COc1ccc2c(c1C)CCN(CC(O)CNC(=O)c1cc(NC3CCC3)nc(N3CCN(C(=O)C(C)C)CC3)c1)C2
InChIInChI=1S/C36H49N7O5/c1-23(2)36(46)43-14-12-42(13-15-43)34-17-27(16-33(40-34)39-28-6-5-7-28)35(45)37-18-29(44)20-41-11-10-30-24(3)31(9-8-26(30)19-41)47-21-32-25(4)38-22-48-32/h8-9,16-17,22-23,28-29,44H,5-7,10-15,18-21H2,1-4H3,(H,37,45)(H,39,40)
InChIKeyYXWBCOKZDZVGCQ-UHFFFAOYSA-N
MW659.83 g/mol
LogP3.68
Rot. Bonds12

About 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

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 (PubChem CID 166672339) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID166672339
Molecular FormulaC36H49N7O5
Molecular Weight659.83 g/mol
Exact Mass659.38
IUPAC Name2-(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
SMILESCc1ncoc1COc1ccc2c(c1C)CCN(CC(O)CNC(=O)c1cc(NC3CCC3)nc(N3CCN(C(=O)C(C)C)CC3)c1)C2
InChIInChI=1S/C36H49N7O5/c1-23(2)36(46)43-14-12-42(13-15-43)34-17-27(16-33(40-34)39-28-6-5-7-28)35(45)37-18-29(44)20-41-11-10-30-24(3)31(9-8-26(30)19-41)47-21-32-25(4)38-22-48-32/h8-9,16-17,22-23,28-29,44H,5-7,10-15,18-21H2,1-4H3,(H,37,45)(H,39,40)
InChIKeyYXWBCOKZDZVGCQ-UHFFFAOYSA-N
XLogP3.68
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide
CID 162458088
(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
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-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 159845835
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
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
N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide
CID 166672304
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
3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
CID 166672355
2-(cyclobutylamino)-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazol-5-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]pyridine-4-carboxamide
CID 166672352
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 166672155
6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane
CID 158955583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncoc1COc1ccc2c(c1C)CCN(CC(O)CNC(=O)c1cc(NC3CCC3)nc(N3CCN(C(=O)C(C)C)CC3)c1)C2.
What is the InChIKey of 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?
The InChIKey is YXWBCOKZDZVGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O5/c1-23(2)36(46)43-14-12-42(13-15-43)34-17-27(16-33(40-34)39-28-6-5-7-28)35(45)37-18-29(44)20-41-11-10-30-24(3)31(9-8-26(30)19-41)47-21-32-25(4)38-22-48-32/h8-9,16-17,22-23,28-29,44H,5-7,10-15,18-21H2,1-4H3,(H,37,45)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 659.83 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166672339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).