5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

C32H29N3O6 — CID 141346232

IUPAC5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)COc2cc(-c4cncc(C(=O)O)c4)ccc2O3)nc2c(C3CC3)cccc12
InChIInChI=1S/C32H29N3O6/c1-39-27-15-25(34-29-23(19-5-6-19)3-2-4-24(27)29)30(36)35-11-9-32(10-12-35)18-40-28-14-20(7-8-26(28)41-32)21-13-22(31(37)38)17-33-16-21/h2-4,7-8,13-17,19H,5-6,9-12,18H2,1H3,(H,37,38)
InChIKeyQDLXWGWXEIWUKP-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.33
Rot. Bonds5

About 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (PubChem CID 141346232) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
PubChem CID141346232
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Name5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)COc2cc(-c4cncc(C(=O)O)c4)ccc2O3)nc2c(C3CC3)cccc12
InChIInChI=1S/C32H29N3O6/c1-39-27-15-25(34-29-23(19-5-6-19)3-2-4-24(27)29)30(36)35-11-9-32(10-12-35)18-40-28-14-20(7-8-26(28)41-32)21-13-22(31(37)38)17-33-16-21/h2-4,7-8,13-17,19H,5-6,9-12,18H2,1H3,(H,37,38)
InChIKeyQDLXWGWXEIWUKP-UHFFFAOYSA-N
XLogP5.33
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (CID 141346232) is 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is COc1cc(C(=O)N2CCC3(CC2)COc2cc(-c4cncc(C(=O)O)c4)ccc2O3)nc2c(C3CC3)cccc12.
What is the InChIKey of 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The InChIKey is QDLXWGWXEIWUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-39-27-15-25(34-29-23(19-5-6-19)3-2-4-24(27)29)30(36)35-11-9-32(10-12-35)18-40-28-14-20(7-8-26(28)41-32)21-13-22(31(37)38)17-33-16-21/h2-4,7-8,13-17,19H,5-6,9-12,18H2,1H3,(H,37,38).
What are the key properties of 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid has a molecular weight of 551.60 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141346232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).