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

C29H34BrN3O4 — CID 158195664

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

N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(cyclobutylmethyl)benzamide (PubChem CID 158195664) has the molecular formula C29H34BrN3O4 and a molecular weight of 568.51 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]-3-(cyclobutylmethyl)benzamide.

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]-3-(cyclobutylmethyl)benzamide
• PubChem CID: 158195664
• Molecular Formula: C29H34BrN3O4
• Molecular Weight: 568.51 g/mol
• Exact Mass: 567.17
• 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]-3-(cyclobutylmethyl)benzamide
• SMILES: Cc1ncoc1COc1ccc2c(c1Br)CCN(C[C@@H](O)CNC(=O)c1cccc(CC3CCC3)c1)C2
• InChI: InChI=1S/C29H34BrN3O4/c1-19-27(37-18-32-19)17-36-26-9-8-23-15-33(11-10-25(23)28(26)30)16-24(34)14-31-29(35)22-7-3-6-21(13-22)12-20-4-2-5-20/h3,6-9,13,18,20,24,34H,2,4-5,10-12,14-17H2,1H3,(H,31,35)/t24-/m0/s1
• InChIKey: GAHRITWYEMWTAZ-DEOSSOPVSA-N
• XLogP: 4.82
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-3-(cyclobutylmethyl)benzamide?

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]-3-(cyclobutylmethyl)benzamide (CID 158195664) is N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(cyclobutylmethyl)benzamide.

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]-3-(cyclobutylmethyl)benzamide?

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]-3-(cyclobutylmethyl)benzamide is Cc1ncoc1COc1ccc2c(c1Br)CCN(C[C@@H](O)CNC(=O)c1cccc(CC3CCC3)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]-3-(cyclobutylmethyl)benzamide?

The InChIKey is GAHRITWYEMWTAZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34BrN3O4/c1-19-27(37-18-32-19)17-36-26-9-8-23-15-33(11-10-25(23)28(26)30)16-24(34)14-31-29(35)22-7-3-6-21(13-22)12-20-4-2-5-20/h3,6-9,13,18,20,24,34H,2,4-5,10-12,14-17H2,1H3,(H,31,35)/t24-/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]-3-(cyclobutylmethyl)benzamide?

N-[(2S)-3-[5-bromo-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(cyclobutylmethyl)benzamide has a molecular weight of 568.51 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(cyclobutylmethyl)benzamide is sourced from PubChem (CID 158195664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).