cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H31N3O5 — CID 93291963

About cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 93291963) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 93291963
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)N5CCOCC5)co4)ccc3CCN2C(=O)C2CC2)cc1
• InChI: InChI=1S/C29H31N3O5/c1-19-2-4-21(5-3-19)27-24-16-23(9-8-20(24)10-11-32(27)28(33)22-6-7-22)36-18-26-30-25(17-37-26)29(34)31-12-14-35-15-13-31/h2-5,8-9,16-17,22,27H,6-7,10-15,18H2,1H3/t27-/m0/s1
• InChIKey: JACYXUCFQOWLEN-MHZLTWQESA-N
• XLogP: 3.92
• TPSA: 85.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 93291963) is cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)N5CCOCC5)co4)ccc3CCN2C(=O)C2CC2)cc1.

What is the InChIKey of cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is JACYXUCFQOWLEN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N3O5/c1-19-2-4-21(5-3-19)27-24-16-23(9-8-20(24)10-11-32(27)28(33)22-6-7-22)36-18-26-30-25(17-37-26)29(34)31-12-14-35-15-13-31/h2-5,8-9,16-17,22,27H,6-7,10-15,18H2,1H3/t27-/m0/s1.

What are the key properties of cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 501.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 93291963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).