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

C29H36BrN5O4 — CID 159232593

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

N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide (PubChem CID 159232593) has the molecular formula C29H36BrN5O4 and a molecular weight of 598.54 g/mol. Its IUPAC name is N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide
• PubChem CID: 159232593
• Molecular Formula: C29H36BrN5O4
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.20
• IUPAC Name: N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide
• SMILES: Cc1ncoc1COc1ccc2c(c1Br)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCCCC3)c1)C2
• InChI: InChI=1S/C29H36BrN5O4/c1-19-26(39-18-33-19)17-38-25-8-7-21-15-35(12-10-24(21)28(25)30)16-23(36)14-32-29(37)20-9-11-31-27(13-20)34-22-5-3-2-4-6-22/h7-9,11,13,18,22-23,36H,2-6,10,12,14-17H2,1H3,(H,31,34)(H,32,37)/t23-/m0/s1
• InChIKey: LYBYUGMXRYNYGE-QHCPKHFHSA-N
• XLogP: 4.61
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	4.61
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-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide (CID 159232593) is N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide.

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

The canonical SMILES for N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide is Cc1ncoc1COc1ccc2c(c1Br)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCCCC3)c1)C2.

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

The InChIKey is LYBYUGMXRYNYGE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36BrN5O4/c1-19-26(39-18-33-19)17-38-25-8-7-21-15-35(12-10-24(21)28(25)30)16-23(36)14-32-29(37)20-9-11-31-27(13-20)34-22-5-3-2-4-6-22/h7-9,11,13,18,22-23,36H,2-6,10,12,14-17H2,1H3,(H,31,34)(H,32,37)/t23-/m0/s1.

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

N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide has a molecular weight of 598.54 g/mol, XLogP of 4.61, 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-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclohexylamino)pyridine-4-carboxamide is sourced from PubChem (CID 159232593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).