tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H49N5O7 — CID 167362520

About tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167362520) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 167362520
• Molecular Formula: C35H49N5O7
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.36
• IUPAC Name: tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-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)c1cc(NC3CN(C(C)=O)C3)cc(N3CCCCC3)c1)C2
• InChI: InChI=1S/C35H49N5O7/c1-23(41)39-20-28(21-39)37-27-13-25(14-29(17-27)38-11-7-6-8-12-38)33(43)36-18-32(42)31-16-24-9-10-30(46-22-45-5)15-26(24)19-40(31)34(44)47-35(2,3)4/h9-10,13-15,17,28,31-32,37,42H,6-8,11-12,16,18-22H2,1-5H3,(H,36,43)/t31-,32+/m0/s1
• InChIKey: AYASYGPAXUBAOO-AJQTZOPKSA-N
• XLogP: 3.75
• TPSA: 132.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167362520) is tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-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)c1cc(NC3CN(C(C)=O)C3)cc(N3CCCCC3)c1)C2.

What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is AYASYGPAXUBAOO-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-23(41)39-20-28(21-39)37-27-13-25(14-29(17-27)38-11-7-6-8-12-38)33(43)36-18-32(42)31-16-24-9-10-30(46-22-45-5)15-26(24)19-40(31)34(44)47-35(2,3)4/h9-10,13-15,17,28,31-32,37,42H,6-8,11-12,16,18-22H2,1-5H3,(H,36,43)/t31-,32+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 651.81 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167362520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).