5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

C33H31N3O6 — CID 24964679

IUPAC5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1
InChIInChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40)
InChIKeyWDBNGXLHMZSUEI-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.69
Rot. Bonds5

About 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (PubChem CID 24964679) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
PubChem CID24964679
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1
InChIInChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40)
InChIKeyWDBNGXLHMZSUEI-UHFFFAOYSA-N
XLogP5.69
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 66649463
CID 66649463
5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 163945282
CID 66649446
CID 66649446
5-[1'-(1-cyclopropyl-4-ethoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate
CID 59761582
CID 66782079
CID 66782079
N-(2-amino-2-oxoethyl)-1'-(1-cyclopropyl-4-ethoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxamide
CID 24965392
sodium;5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid;hydride
CID 173050662
sodium;5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid;hydride
CID 173050676
3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
CID 44621308
(1-cyclopropyl-4-ethoxy-3-methylindol-6-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone
CID 150433553
N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide
CID 59761574
[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate
CID 70893657

Frequently Asked Questions

What is the IUPAC name of 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (CID 24964679) is 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1.
What is the InChIKey of 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The InChIKey is WDBNGXLHMZSUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40).
What are the key properties of 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid has a molecular weight of 565.63 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 24964679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).