tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H35N3O6 — CID 167362620

About tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167362620) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 167362620
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1cccc(-c3ccccn3)c1)C2
• InChI: InChI=1S/C30H35N3O6/c1-30(2,3)39-29(36)33-18-23-15-24(38-19-37-4)12-11-20(23)16-26(33)27(34)17-32-28(35)22-9-7-8-21(14-22)25-10-5-6-13-31-25/h5-15,26-27,34H,16-19H2,1-4H3,(H,32,35)/t26-,27+/m0/s1
• InChIKey: NZIIEGPAURRHAN-RRPNLBNLSA-N
• XLogP: 4.18
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167362620) is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1cccc(-c3ccccn3)c1)C2.

What is the InChIKey of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is NZIIEGPAURRHAN-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-30(2,3)39-29(36)33-18-23-15-24(38-19-37-4)12-11-20(23)16-26(33)27(34)17-32-28(35)22-9-7-8-21(14-22)25-10-5-6-13-31-25/h5-15,26-27,34H,16-19H2,1-4H3,(H,32,35)/t26-,27+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167362620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).