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

C33H42N6O5 — CID 166672155

IUPAC2-[[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
SMILESCc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCN(C(=O)C4CCC4)CC3)c1)C2
InChIInChI=1S/C33H42N6O5/c1-22-29-10-12-38(18-25(29)5-6-30(22)43-20-28-17-34-21-44-28)19-27(40)16-36-32(41)24-7-11-35-31(15-24)37-26-8-13-39(14-9-26)33(42)23-3-2-4-23/h5-7,11,15,17,21,23,26-27,40H,2-4,8-10,12-14,16,18-20H2,1H3,(H,35,37)(H,36,41)
InChIKeyADVZQXSNZVIHGA-UHFFFAOYSA-N
MW602.74 g/mol
LogP3.31
Rot. Bonds11

About 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

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 (PubChem CID 166672155) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID166672155
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC Name2-[[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
SMILESCc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCN(C(=O)C4CCC4)CC3)c1)C2
InChIInChI=1S/C33H42N6O5/c1-22-29-10-12-38(18-25(29)5-6-30(22)43-20-28-17-34-21-44-28)19-27(40)16-36-32(41)24-7-11-35-31(15-24)37-26-8-13-39(14-9-26)33(42)23-3-2-4-23/h5-7,11,15,17,21,23,26-27,40H,2-4,8-10,12-14,16,18-20H2,1H3,(H,35,37)(H,36,41)
InChIKeyADVZQXSNZVIHGA-UHFFFAOYSA-N
XLogP3.31
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCN(C(=O)C4CCC4)CC3)c1)C2.
What is the InChIKey of 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?
The InChIKey is ADVZQXSNZVIHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-22-29-10-12-38(18-25(29)5-6-30(22)43-20-28-17-34-21-44-28)19-27(40)16-36-32(41)24-7-11-35-31(15-24)37-26-8-13-39(14-9-26)33(42)23-3-2-4-23/h5-7,11,15,17,21,23,26-27,40H,2-4,8-10,12-14,16,18-20H2,1H3,(H,35,37)(H,36,41).
What are the key properties of 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?
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 has a molecular weight of 602.74 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166672155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).