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

C31H27N3O7 — CID 163945282

IUPAC5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(OO)c5ccn(C6CC6)c5c4)CC2)O3)c1
InChIInChI=1S/C31H27N3O7/c35-26-15-31(40-27-4-1-18(12-24(26)27)20-11-21(30(37)38)17-32-16-20)6-9-33(10-7-31)29(36)19-13-25-23(28(14-19)41-39)5-8-34(25)22-2-3-22/h1,4-5,8,11-14,16-17,22,39H,2-3,6-7,9-10,15H2,(H,37,38)
InChIKeyRUNWTNSCWWMXLB-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.23
Rot. Bonds5

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

5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (PubChem CID 163945282) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 g/mol. Its IUPAC name is 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
PubChem CID163945282
Molecular FormulaC31H27N3O7
Molecular Weight553.57 g/mol
Exact Mass553.18
IUPAC Name5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(OO)c5ccn(C6CC6)c5c4)CC2)O3)c1
InChIInChI=1S/C31H27N3O7/c35-26-15-31(40-27-4-1-18(12-24(26)27)20-11-21(30(37)38)17-32-16-20)6-9-33(10-7-31)29(36)19-13-25-23(28(14-19)41-39)5-8-34(25)22-2-3-22/h1,4-5,8,11-14,16-17,22,39H,2-3,6-7,9-10,15H2,(H,37,38)
InChIKeyRUNWTNSCWWMXLB-UHFFFAOYSA-N
XLogP5.23
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
CID 66649463
CID 66649463
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
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
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
CID 66782079
CID 66782079
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
CID 66782062
CID 66782062
1'-(4-ethoxy-1-methoxyindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143724545
4-[4-[6-(4-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621153

Frequently Asked Questions

What is the IUPAC name of 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (CID 163945282) is 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-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-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(OO)c5ccn(C6CC6)c5c4)CC2)O3)c1.
What is the InChIKey of 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The InChIKey is RUNWTNSCWWMXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O7/c35-26-15-31(40-27-4-1-18(12-24(26)27)20-11-21(30(37)38)17-32-16-20)6-9-33(10-7-31)29(36)19-13-25-23(28(14-19)41-39)5-8-34(25)22-2-3-22/h1,4-5,8,11-14,16-17,22,39H,2-3,6-7,9-10,15H2,(H,37,38).
What are the key properties of 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid has a molecular weight of 553.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163945282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).