4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C24H25N3O5 — CID 155668994

IUPAC4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1
InChIInChI=1S/C24H25N3O5/c1-24(2,3)32-23(30)27-10-7-15(8-11-27)16-4-5-19(22(28)29)20(13-16)31-18-12-17-6-9-25-21(17)26-14-18/h4-7,9,12-14H,8,10-11H2,1-3H3,(H,25,26)(H,28,29)
InChIKeySHVPJYSAUIBZDE-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.08
Rot. Bonds4

About 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 155668994) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
PubChem CID155668994
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1
InChIInChI=1S/C24H25N3O5/c1-24(2,3)32-23(30)27-10-7-15(8-11-27)16-4-5-19(22(28)29)20(13-16)31-18-12-17-6-9-25-21(17)26-14-18/h4-7,9,12-14H,8,10-11H2,1-3H3,(H,25,26)(H,28,29)
InChIKeySHVPJYSAUIBZDE-UHFFFAOYSA-N
XLogP5.08
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90034216
tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 155600400
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155668993
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176913239
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 155668994) is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The canonical SMILES for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1.
What is the InChIKey of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The InChIKey is SHVPJYSAUIBZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-24(2,3)32-23(30)27-10-7-15(8-11-27)16-4-5-19(22(28)29)20(13-16)31-18-12-17-6-9-25-21(17)26-14-18/h4-7,9,12-14H,8,10-11H2,1-3H3,(H,25,26)(H,28,29).
What are the key properties of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 155668994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).