2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid

C24H26N2O5 — CID 135331270

IUPAC2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1cc(OCC3CCOCC3)nc(C3CC3)c1)C2
InChIInChI=1S/C24H26N2O5/c27-23(26-12-18-4-3-17(24(28)29)9-20(18)13-26)19-10-21(16-1-2-16)25-22(11-19)31-14-15-5-7-30-8-6-15/h3-4,9-11,15-16H,1-2,5-8,12-14H2,(H,28,29)
InChIKeyMXZRNPZKZQTFED-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.62
Rot. Bonds6

About 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 135331270) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID135331270
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1cc(OCC3CCOCC3)nc(C3CC3)c1)C2
InChIInChI=1S/C24H26N2O5/c27-23(26-12-18-4-3-17(24(28)29)9-20(18)13-26)19-10-21(16-1-2-16)25-22(11-19)31-14-15-5-7-30-8-6-15/h3-4,9-11,15-16H,1-2,5-8,12-14H2,(H,28,29)
InChIKeyMXZRNPZKZQTFED-UHFFFAOYSA-N
XLogP3.62
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
CID 142427948
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 135260201
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
CID 175331417
4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 118394119
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 126721511
4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
CID 123554141
[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone
CID 142427628
(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 144930322
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 126721493
[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 123215207
4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide
CID 135331652
6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 118394205

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 135331270) is 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)c1cc(OCC3CCOCC3)nc(C3CC3)c1)C2.
What is the InChIKey of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is MXZRNPZKZQTFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c27-23(26-12-18-4-3-17(24(28)29)9-20(18)13-26)19-10-21(16-1-2-16)25-22(11-19)31-14-15-5-7-30-8-6-15/h3-4,9-11,15-16H,1-2,5-8,12-14H2,(H,28,29).
What are the key properties of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 135331270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).