4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid

C17H21N3O4 — CID 122093137

IUPAC4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
SMILESCn1ccc2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2c1=O
InChIInChI=1S/C17H21N3O4/c1-17(2,8-6-14(21)22)19-16(24)18-12-5-4-11-7-9-20(3)15(23)13(11)10-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,21,22)(H2,18,19,24)
InChIKeyLRFQHWOVQWXITE-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.30
Rot. Bonds5

About 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid

4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid (PubChem CID 122093137) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
PubChem CID122093137
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
SMILESCn1ccc2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2c1=O
InChIInChI=1S/C17H21N3O4/c1-17(2,8-6-14(21)22)19-16(24)18-12-5-4-11-7-9-20(3)15(23)13(11)10-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,21,22)(H2,18,19,24)
InChIKeyLRFQHWOVQWXITE-UHFFFAOYSA-N
XLogP2.30
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[(1-methyl-2-oxoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122091763
4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
CID 122092019
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[(1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 122087152
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122088535
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide
CID 119053057
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid (CID 122093137) is 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid is Cn1ccc2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2c1=O.
What is the InChIKey of 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid?
The InChIKey is LRFQHWOVQWXITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,8-6-14(21)22)19-16(24)18-12-5-4-11-7-9-20(3)15(23)13(11)10-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,21,22)(H2,18,19,24).
What are the key properties of 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid?
4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 122093137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).