[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate

C32H43N3O6 — CID 87545540

IUPAC[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
SMILESCCCCCC(=O)N1CCc2ccc(NC(=O)OC(C)(C)C)cc2C1C(=O)Nc1cc(C)c(OC(C)=O)c(C)c1C
InChIInChI=1S/C32H43N3O6/c1-9-10-11-12-27(37)35-16-15-23-13-14-24(33-31(39)41-32(6,7)8)18-25(23)28(35)30(38)34-26-17-19(2)29(40-22(5)36)21(4)20(26)3/h13-14,17-18,28H,9-12,15-16H2,1-8H3,(H,33,39)(H,34,38)
InChIKeyJEZMBELLIGFULC-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.53
Rot. Bonds8

About [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate

[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate (PubChem CID 87545540) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
PubChem CID87545540
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Name[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
SMILESCCCCCC(=O)N1CCc2ccc(NC(=O)OC(C)(C)C)cc2C1C(=O)Nc1cc(C)c(OC(C)=O)c(C)c1C
InChIInChI=1S/C32H43N3O6/c1-9-10-11-12-27(37)35-16-15-23-13-14-24(33-31(39)41-32(6,7)8)18-25(23)28(35)30(38)34-26-17-19(2)29(40-22(5)36)21(4)20(26)3/h13-14,17-18,28H,9-12,15-16H2,1-8H3,(H,33,39)(H,34,38)
InChIKeyJEZMBELLIGFULC-UHFFFAOYSA-N
XLogP6.53
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate (CID 87545540) is [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate is CCCCCC(=O)N1CCc2ccc(NC(=O)OC(C)(C)C)cc2C1C(=O)Nc1cc(C)c(OC(C)=O)c(C)c1C.
What is the InChIKey of [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
The InChIKey is JEZMBELLIGFULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-9-10-11-12-27(37)35-16-15-23-13-14-24(33-31(39)41-32(6,7)8)18-25(23)28(35)30(38)34-26-17-19(2)29(40-22(5)36)21(4)20(26)3/h13-14,17-18,28H,9-12,15-16H2,1-8H3,(H,33,39)(H,34,38).
What are the key properties of [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate has a molecular weight of 565.71 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 87545540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).