tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

About tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 174099511) has the molecular formula C31H45BrN2O6Si and a molecular weight of 649.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID	174099511
Molecular Formula	C31H45BrN2O6Si
Molecular Weight	649.70 g/mol
Exact Mass	648.22
IUPAC Name	tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILES	CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(CNC(=O)c1ccc(Br)cc1OCCO)O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C31H45BrN2O6Si/c1-30(2,3)39-29(37)34-20-22-12-10-9-11-21(22)17-25(34)27(40-41(7,8)31(4,5)6)19-33-28(36)24-14-13-23(32)18-26(24)38-16-15-35/h9-14,18,25,27,35H,15-17,19-20H2,1-8H3,(H,33,36)/t25-,27?/m0/s1
InChIKey	FOFPJQMBSQACFO-PVCWFJFTSA-N
XLogP	6.30
TPSA	97.33 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 174099511) is tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(CNC(=O)c1ccc(Br)cc1OCCO)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is FOFPJQMBSQACFO-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H45BrN2O6Si/c1-30(2,3)39-29(37)34-20-22-12-10-9-11-21(22)17-25(34)27(40-41(7,8)31(4,5)6)19-33-28(36)24-14-13-23(32)18-26(24)38-16-15-35/h9-14,18,25,27,35H,15-17,19-20H2,1-8H3,(H,33,36)/t25-,27?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 649.70 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 174099511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).