2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide

C14H14N4O4 — CID 56820586

IUPAC2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
SMILESCOc1nc(C(=O)NC(C(N)=O)C(N)=O)cc2ccccc12
InChIInChI=1S/C14H14N4O4/c1-22-14-8-5-3-2-4-7(8)6-9(17-14)13(21)18-10(11(15)19)12(16)20/h2-6,10H,1H3,(H2,15,19)(H2,16,20)(H,18,21)
InChIKeyQTLIGXOIQOWGHY-UHFFFAOYSA-N
MW302.29 g/mol
LogP-0.69
Rot. Bonds5

About 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide

2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide (PubChem CID 56820586) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide.

Molecular Properties

Compound Name2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
PubChem CID56820586
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
SMILESCOc1nc(C(=O)NC(C(N)=O)C(N)=O)cc2ccccc12
InChIInChI=1S/C14H14N4O4/c1-22-14-8-5-3-2-4-7(8)6-9(17-14)13(21)18-10(11(15)19)12(16)20/h2-6,10H,1H3,(H2,15,19)(H2,16,20)(H,18,21)
InChIKeyQTLIGXOIQOWGHY-UHFFFAOYSA-N
XLogP-0.69
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide
CID 95274404
1-methoxy-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]isoquinoline-3-carboxamide
CID 96543572
1-methoxy-N-(1-morpholin-4-ylpropan-2-yl)isoquinoline-3-carboxamide
CID 51095427
methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate
CID 71936390
1-methoxy-N-[2-(3-methylphenyl)ethyl]isoquinoline-3-carboxamide
CID 60611737
N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide
CID 71885176
N-(2-anilino-2-oxoethyl)-1-methoxy-N-methylisoquinoline-3-carboxamide
CID 47079341
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
1-methoxy-3-methylisoquinoline
CID 66489764
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
CID 52513145
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide
CID 97314912

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide?
The IUPAC name of 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide (CID 56820586) is 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide.
What is the SMILES notation for 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide?
The canonical SMILES for 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide is COc1nc(C(=O)NC(C(N)=O)C(N)=O)cc2ccccc12.
What is the InChIKey of 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide?
The InChIKey is QTLIGXOIQOWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-22-14-8-5-3-2-4-7(8)6-9(17-14)13(21)18-10(11(15)19)12(16)20/h2-6,10H,1H3,(H2,15,19)(H2,16,20)(H,18,21).
What are the key properties of 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide?
2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide has a molecular weight of 302.29 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide is sourced from PubChem (CID 56820586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).