5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide

C27H32N4O4 — CID 158398889

About 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide

5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide (PubChem CID 158398889) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide
• PubChem CID: 158398889
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cncc(CC2CCC2)c1
• InChI: InChI=1S/C27H32N4O4/c32-24(13-30-27(33)23-9-20(11-28-12-23)8-19-2-1-3-19)16-31-7-6-21-10-25(5-4-22(21)15-31)34-17-26-14-29-18-35-26/h4-5,9-12,14,18-19,24,32H,1-3,6-8,13,15-17H2,(H,30,33)/t24-/m0/s1
• InChIKey: GXVYNORWFVQCDY-DEOSSOPVSA-N
• XLogP: 3.14
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide?

The IUPAC name of 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide (CID 158398889) is 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide is O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cncc(CC2CCC2)c1.

What is the InChIKey of 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide?

The InChIKey is GXVYNORWFVQCDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N4O4/c32-24(13-30-27(33)23-9-20(11-28-12-23)8-19-2-1-3-19)16-31-7-6-21-10-25(5-4-22(21)15-31)34-17-26-14-29-18-35-26/h4-5,9-12,14,18-19,24,32H,1-3,6-8,13,15-17H2,(H,30,33)/t24-/m0/s1.

What are the key properties of 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide?

5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 158398889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).