N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide

C26H30BrN5O4 — CID 157145313

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

N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide (PubChem CID 157145313) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide
• PubChem CID: 157145313
• Molecular Formula: C26H30BrN5O4
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Br)C1)c1ccnc(NC2CCC2)c1
• InChI: InChI=1S/C26H30BrN5O4/c27-25-22-7-9-32(13-18(22)4-5-23(25)35-15-21-12-28-16-36-21)14-20(33)11-30-26(34)17-6-8-29-24(10-17)31-19-2-1-3-19/h4-6,8,10,12,16,19-20,33H,1-3,7,9,11,13-15H2,(H,29,31)(H,30,34)/t20-/m0/s1
• InChIKey: AKQDFCBNPADOQG-FQEVSTJZSA-N
• XLogP: 3.52
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide (CID 157145313) is N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide.

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

The canonical SMILES for N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Br)C1)c1ccnc(NC2CCC2)c1.

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

The InChIKey is AKQDFCBNPADOQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c27-25-22-7-9-32(13-18(22)4-5-23(25)35-15-21-12-28-16-36-21)14-20(33)11-30-26(34)17-6-8-29-24(10-17)31-19-2-1-3-19/h4-6,8,10,12,16,19-20,33H,1-3,7,9,11,13-15H2,(H,29,31)(H,30,34)/t20-/m0/s1.

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

N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide has a molecular weight of 556.46 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboxamide is sourced from PubChem (CID 157145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).