N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H37N3O3 — CID 159092911

About N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 159092911) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 159092911
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc(CCC(=O)C2C[C@H]2c2ccccc2)c2c1CCN(C(=O)NC(C)(C)C)C2
• InChI: InChI=1S/C31H37N3O3/c1-19-29(20(2)37-33-19)24-13-11-22(12-14-28(35)26-17-25(26)21-9-7-6-8-10-21)27-18-34(16-15-23(24)27)30(36)32-31(3,4)5/h6-11,13,25-26H,12,14-18H2,1-5H3,(H,32,36)/t25-,26?/m0/s1
• InChIKey: KCHKNZAFAVXKGQ-PMCHYTPCSA-N
• XLogP: 6.13
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 159092911) is N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1noc(C)c1-c1ccc(CCC(=O)C2C[C@H]2c2ccccc2)c2c1CCN(C(=O)NC(C)(C)C)C2.

What is the InChIKey of N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is KCHKNZAFAVXKGQ-PMCHYTPCSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-19-29(20(2)37-33-19)24-13-11-22(12-14-28(35)26-17-25(26)21-9-7-6-8-10-21)27-18-34(16-15-23(24)27)30(36)32-31(3,4)5/h6-11,13,25-26H,12,14-18H2,1-5H3,(H,32,36)/t25-,26?/m0/s1.

What are the key properties of N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 159092911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).