2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid

C22H25N3O4 — CID 171085286

IUPAC2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2cc3c(c(N4CCCC4C)n2)OCCC3)ccc1C(=O)O
InChIInChI=1S/C22H25N3O4/c1-13-11-16(7-8-17(13)22(27)28)23-21(26)18-12-15-6-4-10-29-19(15)20(24-18)25-9-3-5-14(25)2/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyHWWXTCYOBGOVPD-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.65
Rot. Bonds4

About 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid

2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid (PubChem CID 171085286) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid
PubChem CID171085286
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2cc3c(c(N4CCCC4C)n2)OCCC3)ccc1C(=O)O
InChIInChI=1S/C22H25N3O4/c1-13-11-16(7-8-17(13)22(27)28)23-21(26)18-12-15-6-4-10-29-19(15)20(24-18)25-9-3-5-14(25)2/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyHWWXTCYOBGOVPD-UHFFFAOYSA-N
XLogP3.65
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[4-chloro-6-[(2S)-2-ethylpiperidin-1-yl]pyridine-2-carbonyl]amino]-2-methylbenzoic acid
CID 171085229
2-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62711881
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid
CID 79679880
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
4-[(5-bromopyridine-2-carbonyl)amino]-2-methylbenzoic acid
CID 62960045
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
CID 54882410
N-(3,4-dimethylphenyl)-6-(2-ethylpiperidin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112847153
2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
CID 119240450
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891
2-methyl-4-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzoic acid
CID 119240303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid (CID 171085286) is 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid is Cc1cc(NC(=O)c2cc3c(c(N4CCCC4C)n2)OCCC3)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid?
The InChIKey is HWWXTCYOBGOVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13-11-16(7-8-17(13)22(27)28)23-21(26)18-12-15-6-4-10-29-19(15)20(24-18)25-9-3-5-14(25)2/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid?
2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[8-(2-methylpyrrolidin-1-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 171085286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).