acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)

C62H84N6O13 — CID 158850394

IUPACacetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)
SMILESCC(=O)O.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CN.CNC(C)=O.CNC(C)=O.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/2C18H21NO3.C17H19NO3.2C3H7NO.C2H4O2.CH5N/c2*1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;2*1-3(5)4-2;1-2(3)4;1-2/h2*8H,7H2,1-6H3;7H,6H2,1-5H3,(H,20,21);2*1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3
InChIKeyPDNGKGGBFUAZGA-UHFFFAOYSA-N
MW1121.38 g/mol
LogP9.24
Rot. Bonds9

About acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)

acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate) (PubChem CID 158850394) has the molecular formula C62H84N6O13 and a molecular weight of 1121.38 g/mol. Its IUPAC name is acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate).

Molecular Properties

Compound Nameacetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)
PubChem CID158850394
Molecular FormulaC62H84N6O13
Molecular Weight1121.38 g/mol
Exact Mass1120.61
IUPAC Nameacetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)
SMILESCC(=O)O.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CN.CNC(C)=O.CNC(C)=O.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/2C18H21NO3.C17H19NO3.2C3H7NO.C2H4O2.CH5N/c2*1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;2*1-3(5)4-2;1-2(3)4;1-2/h2*8H,7H2,1-6H3;7H,6H2,1-5H3,(H,20,21);2*1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3
InChIKeyPDNGKGGBFUAZGA-UHFFFAOYSA-N
XLogP9.24
TPSA301.30 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.38
LogP ≤ 59.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate) with MolForge

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Related Compounds

methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate
CID 137357201
methyl 2-(2-amino-3-methyl-4-pyridinyl)acetate
CID 130867118
methyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-methyl-2-pyridinyl]acetate
CID 133084308
methyl 2-(6-amino-4-bromo-3-pyridinyl)acetate
CID 130631453
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
2-[4-(aminomethyl)-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118824185
methyl 2-[5-chloro-2-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134672127
methyl 2-(5-cyano-4-methyl-3-pyridinyl)acetate
CID 130967534
methyl 2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134673471
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 142637848
methyl 2-(2,3-dimethylimidazol-4-yl)acetate
CID 146238760
methyl 2-(5-hydroxy-2-methyl-3-pyridinyl)acetate
CID 131095817

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)?
The IUPAC name of acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate) (CID 158850394) is acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate).
What is the SMILES notation for acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)?
The canonical SMILES for acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate) is CC(=O)O.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CN.CNC(C)=O.CNC(C)=O.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.
What is the InChIKey of acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)?
The InChIKey is PDNGKGGBFUAZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21NO3.C17H19NO3.2C3H7NO.C2H4O2.CH5N/c2*1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;2*1-3(5)4-2;1-2(3)4;1-2/h2*8H,7H2,1-6H3;7H,6H2,1-5H3,(H,20,21);2*1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3.
What are the key properties of acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)?
acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate) has a molecular weight of 1121.38 g/mol, XLogP of 9.24, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate) is sourced from PubChem (CID 158850394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).