4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid

C20H24N2O4 — CID 120542666

IUPAC4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)NCC2(C(=O)O)CCOCC2)c2ccccc2n1
InChIInChI=1S/C20H24N2O4/c1-13(2)17-11-15(14-5-3-4-6-16(14)22-17)18(23)21-12-20(19(24)25)7-9-26-10-8-20/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyXNXBZANOHDIWFB-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.97
Rot. Bonds5

About 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542666) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542666
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)NCC2(C(=O)O)CCOCC2)c2ccccc2n1
InChIInChI=1S/C20H24N2O4/c1-13(2)17-11-15(14-5-3-4-6-16(14)22-17)18(23)21-12-20(19(24)25)7-9-26-10-8-20/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyXNXBZANOHDIWFB-UHFFFAOYSA-N
XLogP2.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
N-[2-(methylamino)propyl]-2-propan-2-ylquinoline-4-carboxamide
CID 120829996
4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 166295834
N-(3-hydroxyphenyl)-2-propan-2-ylquinoline-4-carboxamide
CID 78823331
1-[(quinoline-4-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449424
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[(2-propan-2-ylquinoline-4-carbonyl)amino]pentanoic acid
CID 120534876
N-phenylmethoxy-2-propan-2-ylquinoline-4-carboxamide
CID 32579560
N-[3-(cyclopropylmethoxy)propyl]-2-propan-2-ylquinoline-4-carboxamide
CID 31797853
N-[3-(carbamoylamino)phenyl]-2-propan-2-ylquinoline-4-carboxamide
CID 36823243
N-(2-aminopropoxy)-2-propan-2-ylquinoline-4-carboxamide
CID 146077349

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542666) is 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid is CC(C)c1cc(C(=O)NCC2(C(=O)O)CCOCC2)c2ccccc2n1.
What is the InChIKey of 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is XNXBZANOHDIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)17-11-15(14-5-3-4-6-16(14)22-17)18(23)21-12-20(19(24)25)7-9-26-10-8-20/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).