3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid

C25H32N4O6 — CID 69146381

IUPAC3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(CCN(CCCN2C(=O)c3c(ccc(N)c3N)C(C)(C)C2=O)C(=O)O)cc1OC
InChIInChI=1S/C25H32N4O6/c1-25(2)16-7-8-17(26)21(27)20(16)22(30)29(23(25)31)12-5-11-28(24(32)33)13-10-15-6-9-18(34-3)19(14-15)35-4/h6-9,14H,5,10-13,26-27H2,1-4H3,(H,32,33)
InChIKeyKQKUDAVFZLHUSN-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.74
Rot. Bonds9

About 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid

3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid (PubChem CID 69146381) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid
PubChem CID69146381
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(CCN(CCCN2C(=O)c3c(ccc(N)c3N)C(C)(C)C2=O)C(=O)O)cc1OC
InChIInChI=1S/C25H32N4O6/c1-25(2)16-7-8-17(26)21(27)20(16)22(30)29(23(25)31)12-5-11-28(24(32)33)13-10-15-6-9-18(34-3)19(14-15)35-4/h6-9,14H,5,10-13,26-27H2,1-4H3,(H,32,33)
InChIKeyKQKUDAVFZLHUSN-UHFFFAOYSA-N
XLogP2.74
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
CID 14350346
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
N-[3-(3,4-dimethoxyphenyl)propyl]-N-(trimethylsilylmethyl)benzamide
CID 10620133
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
CID 22750118
2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione
CID 11387634
4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione
CID 2534232
N-benzyl-5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 5008324
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid?
The IUPAC name of 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid (CID 69146381) is 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid?
The canonical SMILES for 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid is COc1ccc(CCN(CCCN2C(=O)c3c(ccc(N)c3N)C(C)(C)C2=O)C(=O)O)cc1OC.
What is the InChIKey of 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid?
The InChIKey is KQKUDAVFZLHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-25(2)16-7-8-17(26)21(27)20(16)22(30)29(23(25)31)12-5-11-28(24(32)33)13-10-15-6-9-18(34-3)19(14-15)35-4/h6-9,14H,5,10-13,26-27H2,1-4H3,(H,32,33).
What are the key properties of 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid?
3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid has a molecular weight of 484.55 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-diamino-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 69146381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).