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

C27H32N4O4 — CID 162458091

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide (PubChem CID 162458091) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
• PubChem CID: 162458091
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
• SMILES: O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccccc1NC1CCC1
• InChI: InChI=1S/C27H32N4O4/c32-22(13-29-27(33)25-6-1-2-7-26(25)30-21-4-3-5-21)16-31-11-10-19-12-23(9-8-20(19)15-31)34-17-24-14-28-18-35-24/h1-2,6-9,12,14,18,21-22,30,32H,3-5,10-11,13,15-17H2,(H,29,33)/t22-/m0/s1
• InChIKey: URYUCWFBGXDGJW-QFIPXVFZSA-N
• XLogP: 3.37
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• 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	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide (CID 162458091) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide.

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

The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide is O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccccc1NC1CCC1.

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

The InChIKey is URYUCWFBGXDGJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O4/c32-22(13-29-27(33)25-6-1-2-7-26(25)30-21-4-3-5-21)16-31-11-10-19-12-23(9-8-20(19)15-31)34-17-24-14-28-18-35-24/h1-2,6-9,12,14,18,21-22,30,32H,3-5,10-11,13,15-17H2,(H,29,33)/t22-/m0/s1.

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide has a molecular weight of 476.58 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide is sourced from PubChem (CID 162458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).