2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate

C36H45N3O4 — CID 171054112

About 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate

2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate (PubChem CID 171054112) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate.

Molecular Properties

• Compound Name: 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate
• PubChem CID: 171054112
• Molecular Formula: C36H45N3O4
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.34
• IUPAC Name: 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate
• SMILES: C#CC(=O)N1[C@@H](CCCC)Cc2cc(OCCOC(=O)CN)ccc2[C@@H]1c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C36H45N3O4/c1-3-5-6-30-18-28-19-31(42-13-14-43-34(41)23-37)11-12-32(28)35(39(30)33(40)4-2)27-7-9-29(10-8-27)38-36-20-24-15-25(21-36)17-26(16-24)22-36/h2,7-12,19,24-26,30,35,38H,3,5-6,13-18,20-23,37H2,1H3/t24?,25?,26?,30-,35-,36?/m0/s1
• InChIKey: YSFLMFYTDISGTP-ODERQLABSA-N
• XLogP: 5.61
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate?

The IUPAC name of 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate (CID 171054112) is 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate.

What is the SMILES notation for 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate?

The canonical SMILES for 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OCCOC(=O)CN)ccc2[C@@H]1c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate?

The InChIKey is YSFLMFYTDISGTP-ODERQLABSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-3-5-6-30-18-28-19-31(42-13-14-43-34(41)23-37)11-12-32(28)35(39(30)33(40)4-2)27-7-9-29(10-8-27)38-36-20-24-15-25(21-36)17-26(16-24)22-36/h2,7-12,19,24-26,30,35,38H,3,5-6,13-18,20-23,37H2,1H3/t24?,25?,26?,30-,35-,36?/m0/s1.

What are the key properties of 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate?

2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate has a molecular weight of 583.77 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate is sourced from PubChem (CID 171054112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).