2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

C27H33N5O4 — CID 161213674

About 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 161213674) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 161213674
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1cc(OCc2cnco2)cc2c1CN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)CC2
• InChI: InChI=1S/C27H33N5O4/c1-18-9-23(35-16-24-13-28-17-36-24)10-19-6-8-32(15-25(18)19)14-22(33)12-30-27(34)20-5-7-29-26(11-20)31-21-3-2-4-21/h5,7,9-11,13,17,21-22,33H,2-4,6,8,12,14-16H2,1H3,(H,29,31)(H,30,34)/t22-/m0/s1
• InChIKey: UWOOBDVCZOJIAK-QFIPXVFZSA-N
• XLogP: 3.07
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 161213674) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-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-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cc1cc(OCc2cnco2)cc2c1CN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)CC2.

What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The InChIKey is UWOOBDVCZOJIAK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18-9-23(35-16-24-13-28-17-36-24)10-19-6-8-32(15-25(18)19)14-22(33)12-30-27(34)20-5-7-29-26(11-20)31-21-3-2-4-21/h5,7,9-11,13,17,21-22,33H,2-4,6,8,12,14-16H2,1H3,(H,29,31)(H,30,34)/t22-/m0/s1.

What are the key properties of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[8-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 161213674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).