3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid

C21H26N2O4 — CID 126473402

IUPAC3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C21H26N2O4/c1-14(13-19(25)26)12-18(24)23-9-7-21(8-10-23)20-16(6-11-27-21)15-4-2-3-5-17(15)22-20/h2-5,14,22H,6-13H2,1H3,(H,25,26)
InChIKeySRTYHKNHRRTVLI-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.06
Rot. Bonds4

About 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid

3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid (PubChem CID 126473402) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
PubChem CID126473402
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C21H26N2O4/c1-14(13-19(25)26)12-18(24)23-9-7-21(8-10-23)20-16(6-11-27-21)15-4-2-3-5-17(15)22-20/h2-5,14,22H,6-13H2,1H3,(H,25,26)
InChIKeySRTYHKNHRRTVLI-UHFFFAOYSA-N
XLogP3.06
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid with MolForge

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Related Compounds

acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173
1-methyl-1-(2-oxo-2-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)urea
CID 135114267
2-(2-methylphenyl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 135101019
(2S)-2-(methylamino)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
CID 154915929
2-(2-methoxyphenoxy)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 135112568
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 162634593
1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135119539
(2,3-dimethylphenyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 135094809
(2-morpholin-4-ylphenyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 162632741
oxolan-3-yl(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 135091683
3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 135099521
(5-chloro-3-pyridinyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 163310377

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid (CID 126473402) is 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid is CC(CC(=O)O)CC(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12.
What is the InChIKey of 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid?
The InChIKey is SRTYHKNHRRTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14(13-19(25)26)12-18(24)23-9-7-21(8-10-23)20-16(6-11-27-21)15-4-2-3-5-17(15)22-20/h2-5,14,22H,6-13H2,1H3,(H,25,26).
What are the key properties of 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid?
3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid is sourced from PubChem (CID 126473402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).