tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H43N5O6 — CID 167362403

About tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167362403) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 167362403
• Molecular Formula: C34H43N5O6
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.32
• IUPAC Name: tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ncoc1COc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CC4(CCC4)C3)c1)C2
• InChI: InChI=1S/C34H43N5O6/c1-21-29(44-20-37-21)19-43-26-7-6-22-13-27(39(18-24(22)12-26)32(42)45-33(2,3)4)28(40)17-36-31(41)23-8-11-35-30(14-23)38-25-15-34(16-25)9-5-10-34/h6-8,11-12,14,20,25,27-28,40H,5,9-10,13,15-19H2,1-4H3,(H,35,38)(H,36,41)/t27-,28+/m0/s1
• InChIKey: RGKZHWSNWOTXJT-WUFINQPMSA-N
• XLogP: 5.15
• TPSA: 139.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167362403) is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ncoc1COc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CC4(CCC4)C3)c1)C2.

What is the InChIKey of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RGKZHWSNWOTXJT-WUFINQPMSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-21-29(44-20-37-21)19-43-26-7-6-22-13-27(39(18-24(22)12-26)32(42)45-33(2,3)4)28(40)17-36-31(41)23-8-11-35-30(14-23)38-25-15-34(16-25)9-5-10-34/h6-8,11-12,14,20,25,27-28,40H,5,9-10,13,15-19H2,1-4H3,(H,35,38)(H,36,41)/t27-,28+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 5.15, 9 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)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167362403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).