acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide

C45H56N4O12 — CID 159793426

IUPACacetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(CO)c1.CC(=O)OC(C)=O.COC(=O)[C@H]1c2ccc(OCc3cccc(NC(C)=O)c3)cc2CCN1C(=O)OC(C)(C)C.Nc1cccc(CO)c1
InChIInChI=1S/C25H30N2O6.C9H11NO2.C7H9NO.C4H6O3/c1-16(28)26-19-8-6-7-17(13-19)15-32-20-9-10-21-18(14-20)11-12-27(22(21)23(29)31-5)24(30)33-25(2,3)4;1-7(12)10-9-4-2-3-8(5-9)6-11;8-7-3-1-2-6(4-7)5-9;1-3(5)7-4(2)6/h6-10,13-14,22H,11-12,15H2,1-5H3,(H,26,28);2-5,11H,6H2,1H3,(H,10,12);1-4,9H,5,8H2;1-2H3/t22-;;;/m1.../s1
InChIKeyNIVZNQIPQGAUEY-YJZWPAEXSA-N
MW844.96 g/mol
LogP6.23
Rot. Bonds8

About acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide

acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide (PubChem CID 159793426) has the molecular formula C45H56N4O12 and a molecular weight of 844.96 g/mol. Its IUPAC name is acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound Nameacetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide
PubChem CID159793426
Molecular FormulaC45H56N4O12
Molecular Weight844.96 g/mol
Exact Mass844.39
IUPAC Nameacetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(CO)c1.CC(=O)OC(C)=O.COC(=O)[C@H]1c2ccc(OCc3cccc(NC(C)=O)c3)cc2CCN1C(=O)OC(C)(C)C.Nc1cccc(CO)c1
InChIInChI=1S/C25H30N2O6.C9H11NO2.C7H9NO.C4H6O3/c1-16(28)26-19-8-6-7-17(13-19)15-32-20-9-10-21-18(14-20)11-12-27(22(21)23(29)31-5)24(30)33-25(2,3)4;1-7(12)10-9-4-2-3-8(5-9)6-11;8-7-3-1-2-6(4-7)5-9;1-3(5)7-4(2)6/h6-10,13-14,22H,11-12,15H2,1-5H3,(H,26,28);2-5,11H,6H2,1H3,(H,10,12);1-4,9H,5,8H2;1-2H3/t22-;;;/m1.../s1
InChIKeyNIVZNQIPQGAUEY-YJZWPAEXSA-N
XLogP6.23
TPSA233.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 56.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide (CID 159793426) is acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide is CC(=O)Nc1cccc(CO)c1.CC(=O)OC(C)=O.COC(=O)[C@H]1c2ccc(OCc3cccc(NC(C)=O)c3)cc2CCN1C(=O)OC(C)(C)C.Nc1cccc(CO)c1.
What is the InChIKey of acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide?
The InChIKey is NIVZNQIPQGAUEY-YJZWPAEXSA-N. The full InChI is InChI=1S/C25H30N2O6.C9H11NO2.C7H9NO.C4H6O3/c1-16(28)26-19-8-6-7-17(13-19)15-32-20-9-10-21-18(14-20)11-12-27(22(21)23(29)31-5)24(30)33-25(2,3)4;1-7(12)10-9-4-2-3-8(5-9)6-11;8-7-3-1-2-6(4-7)5-9;1-3(5)7-4(2)6/h6-10,13-14,22H,11-12,15H2,1-5H3,(H,26,28);2-5,11H,6H2,1H3,(H,10,12);1-4,9H,5,8H2;1-2H3/t22-;;;/m1.../s1.
What are the key properties of acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide?
acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide has a molecular weight of 844.96 g/mol, XLogP of 6.23, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 159793426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).