tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C43H58ClN5O7 — CID 143966263

About tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 143966263) has the molecular formula C43H58ClN5O7 and a molecular weight of 792.42 g/mol. Its IUPAC name is tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 143966263
• Molecular Formula: C43H58ClN5O7
• Molecular Weight: 792.42 g/mol
• Exact Mass: 791.40
• IUPAC Name: tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• SMILES: CC.CC(C)(C)OC(=O)N1CC2=C(CCC=C2)CC1C=O.CN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)OC)CN2c1ccccc1
• InChI: InChI=1S/C26H31ClN4O4.C15H21NO3.C2H6/c1-28-22(16-19-8-10-20(27)11-9-19)24(33)29-14-12-26(13-15-29)25(34)30(17-23(32)35-2)18-31(26)21-6-4-3-5-7-21;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;1-2/h3-11,22,28H,12-18H2,1-2H3;5,7,10,13H,4,6,8-9H2,1-3H3;1-2H3/t22-;;/m1../s1
• InChIKey: CQKKTJZRUKUNPP-GJICFQLNSA-N
• XLogP: 6.18
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.42
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 143966263) is tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is CC.CC(C)(C)OC(=O)N1CC2=C(CCC=C2)CC1C=O.CN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)OC)CN2c1ccccc1.

What is the InChIKey of tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is CQKKTJZRUKUNPP-GJICFQLNSA-N. The full InChI is InChI=1S/C26H31ClN4O4.C15H21NO3.C2H6/c1-28-22(16-19-8-10-20(27)11-9-19)24(33)29-14-12-26(13-15-29)25(34)30(17-23(32)35-2)18-31(26)21-6-4-3-5-7-21;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;1-2/h3-11,22,28H,12-18H2,1-2H3;5,7,10,13H,4,6,8-9H2,1-3H3;1-2H3/t22-;;/m1../s1.

What are the key properties of tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 792.42 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-formyl-3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylate;ethane;methyl 2-[8-[(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 143966263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).