1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid

C19H21N5O3 — CID 163306903

IUPAC1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1N1CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C19H21N5O3/c1-23-18(21-16(22-23)17(25)26)24-9-7-19(8-10-24)15-13(6-11-27-19)12-4-2-3-5-14(12)20-15/h2-5,20H,6-11H2,1H3,(H,25,26)
InChIKeyUCDRETPBOWLXLJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.06
Rot. Bonds2

About 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid

1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 163306903) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID163306903
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1N1CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C19H21N5O3/c1-23-18(21-16(22-23)17(25)26)24-9-7-19(8-10-24)15-13(6-11-27-19)12-4-2-3-5-14(12)20-15/h2-5,20H,6-11H2,1H3,(H,25,26)
InChIKeyUCDRETPBOWLXLJ-UHFFFAOYSA-N
XLogP2.06
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
CID 126473402
morpholin-4-yl-(6-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpyrazin-2-yl)methanone
CID 164692746
2-(2-methylphenyl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 135101019
4-morpholin-4-yl-6-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpyrimidin-2-amine
CID 164697920
(2S)-2-(methylamino)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
CID 154915929
4-N-methyl-6-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpyrimidine-2,4-diamine
CID 135113526
(2,3-dimethylphenyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 135094809
(5-chloro-3-pyridinyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 163310377
1-methyl-1-(2-oxo-2-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)urea
CID 135114267

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid (CID 163306903) is 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid is Cn1nc(C(=O)O)nc1N1CCC2(CC1)OCCc1c2[nH]c2ccccc12.
What is the InChIKey of 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is UCDRETPBOWLXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-23-18(21-16(22-23)17(25)26)24-9-7-19(8-10-24)15-13(6-11-27-19)12-4-2-3-5-14(12)20-15/h2-5,20H,6-11H2,1H3,(H,25,26).
What are the key properties of 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid?
1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 163306903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).