2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C19H24N4O4 — CID 122093141

IUPAC2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3ccn(C)c(=O)c3c2)C1
InChIInChI=1S/C19H24N4O4/c1-3-23(11-17(24)25)15-8-14(9-15)21-19(27)20-13-5-4-12-6-7-22(2)18(26)16(12)10-13/h4-7,10,14-15H,3,8-9,11H2,1-2H3,(H,24,25)(H2,20,21,27)
InChIKeyMJYMWCMLPJKQHG-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.60
Rot. Bonds6

About 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122093141) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122093141
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3ccn(C)c(=O)c3c2)C1
InChIInChI=1S/C19H24N4O4/c1-3-23(11-17(24)25)15-8-14(9-15)21-19(27)20-13-5-4-12-6-7-22(2)18(26)16(12)10-13/h4-7,10,14-15H,3,8-9,11H2,1-2H3,(H,24,25)(H2,20,21,27)
InChIKeyMJYMWCMLPJKQHG-UHFFFAOYSA-N
XLogP1.60
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122094518
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[(4-ethyl-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087509
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361
2-[ethyl-[3-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122090122
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
2-[[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075721
2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122093363
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122093141) is 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3ccn(C)c(=O)c3c2)C1.
What is the InChIKey of 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is MJYMWCMLPJKQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-3-23(11-17(24)25)15-8-14(9-15)21-19(27)20-13-5-4-12-6-7-22(2)18(26)16(12)10-13/h4-7,10,14-15H,3,8-9,11H2,1-2H3,(H,24,25)(H2,20,21,27).
What are the key properties of 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 372.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122093141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).