methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate

C17H20N2O4 — CID 162966643

IUPACmethyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cn(C)c(=O)c2ccccc12)C(C)C
InChIInChI=1S/C17H20N2O4/c1-10(2)14(17(22)23-4)18-15(20)13-9-19(3)16(21)12-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,18,20)
InChIKeyYKJOTPNQKCAITF-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate

methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate (PubChem CID 162966643) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
PubChem CID162966643
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cn(C)c(=O)c2ccccc12)C(C)C
InChIInChI=1S/C17H20N2O4/c1-10(2)14(17(22)23-4)18-15(20)13-9-19(3)16(21)12-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,18,20)
InChIKeyYKJOTPNQKCAITF-UHFFFAOYSA-N
XLogP1.47
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
CID 51681664
2-methyl-N-(6-methylheptan-2-yl)-1-oxoisoquinoline-4-carboxamide
CID 52994369
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
CID 131668062
methyl (2S)-2-[(1-methylindole-3-carbonyl)amino]propanoate
CID 47337364
methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
CID 134821296
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404
2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide
CID 46977353
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847816

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate (CID 162966643) is methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate is COC(=O)C(NC(=O)c1cn(C)c(=O)c2ccccc12)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate?
The InChIKey is YKJOTPNQKCAITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(2)14(17(22)23-4)18-15(20)13-9-19(3)16(21)12-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,18,20).
What are the key properties of methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate?
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate has a molecular weight of 316.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate is sourced from PubChem (CID 162966643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).