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

C28H35N5O5 — CID 158364334

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

2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 158364334) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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 Name: 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 158364334
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CC(CO)C3)c1)C2
• InChI: InChI=1S/C28H35N5O5/c1-18-25-5-7-33(13-21(25)2-3-26(18)37-16-24-12-29-17-38-24)14-23(35)11-31-28(36)20-4-6-30-27(10-20)32-22-8-19(9-22)15-34/h2-4,6,10,12,17,19,22-23,34-35H,5,7-9,11,13-16H2,1H3,(H,30,32)(H,31,36)/t19?,22?,23-/m0/s1
• InChIKey: HLCCKXYWYFQLNW-HXJXPZHGSA-N
• XLogP: 2.29
• TPSA: 132.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 158364334) is 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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(C[C@@H](O)CNC(=O)c1ccnc(NC3CC(CO)C3)c1)C2.

What is the InChIKey of 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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 HLCCKXYWYFQLNW-HXJXPZHGSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-18-25-5-7-33(13-21(25)2-3-26(18)37-16-24-12-29-17-38-24)14-23(35)11-31-28(36)20-4-6-30-27(10-20)32-22-8-19(9-22)15-34/h2-4,6,10,12,17,19,22-23,34-35H,5,7-9,11,13-16H2,1H3,(H,30,32)(H,31,36)/t19?,22?,23-/m0/s1.

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

2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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 521.62 g/mol, XLogP of 2.29, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-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 158364334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).