(3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one

C24H28ClN5O — CID 175822895

IUPAC(3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one
SMILESC=C(c1ccn[nH]1)[C@@H]1C=CC(Cl)(N2CCC3(CC2)Cc2ccccc2C3N)N(C)C1=O
InChIInChI=1S/C24H28ClN5O/c1-16(20-8-12-27-28-20)18-7-9-24(25,29(2)22(18)31)30-13-10-23(11-14-30)15-17-5-3-4-6-19(17)21(23)26/h3-9,12,18,21H,1,10-11,13-15,26H2,2H3,(H,27,28)/t18-,21?,24?/m0/s1
InChIKeyCDLWUZFKECJAJQ-SJDLUZLQSA-N
MW437.98 g/mol
LogP3.30
Rot. Bonds3

About (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one

(3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one (PubChem CID 175822895) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one.

Molecular Properties

Compound Name(3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one
PubChem CID175822895
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name(3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one
SMILESC=C(c1ccn[nH]1)[C@@H]1C=CC(Cl)(N2CCC3(CC2)Cc2ccccc2C3N)N(C)C1=O
InChIInChI=1S/C24H28ClN5O/c1-16(20-8-12-27-28-20)18-7-9-24(25,29(2)22(18)31)30-13-10-23(11-14-30)15-17-5-3-4-6-19(17)21(23)26/h3-9,12,18,21H,1,10-11,13-15,26H2,2H3,(H,27,28)/t18-,21?,24?/m0/s1
InChIKeyCDLWUZFKECJAJQ-SJDLUZLQSA-N
XLogP3.30
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1'-[(2S)-2-methyl-6-[1-(1H-pyrazol-5-yl)ethenyl]-1H-pyridin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 175822920
(1S)-1'-[6-chloro-3-methyl-5-[1-(1H-pyrazol-5-yl)ethenyl]-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 175822805
(1S)-1'-[3-chloro-6-methoxy-4-[1-(1H-pyrazol-5-yl)ethenyl]-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 175822844
(1R)-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 167047869
(1S)-1'-[3-methyl-5-[1-(1H-pyrazol-5-yl)ethenyl]-2H-indazol-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 175822870
1'-methylsulfonylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155649406
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]-1-methylpyridin-2-one
CID 175822913
1-aminospiro[1,3-dihydroindene-2,4'-cyclohexane]-1'-one;ethene
CID 21433564
methyl 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate;hydrochloride
CID 155774294
6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one
CID 146537294
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid
CID 175341982

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one?
The IUPAC name of (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one (CID 175822895) is (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one.
What is the SMILES notation for (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one?
The canonical SMILES for (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one is C=C(c1ccn[nH]1)[C@@H]1C=CC(Cl)(N2CCC3(CC2)Cc2ccccc2C3N)N(C)C1=O.
What is the InChIKey of (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one?
The InChIKey is CDLWUZFKECJAJQ-SJDLUZLQSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-16(20-8-12-27-28-20)18-7-9-24(25,29(2)22(18)31)30-13-10-23(11-14-30)15-17-5-3-4-6-19(17)21(23)26/h3-9,12,18,21H,1,10-11,13-15,26H2,2H3,(H,27,28)/t18-,21?,24?/m0/s1.
What are the key properties of (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one?
(3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one has a molecular weight of 437.98 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-6-chloro-1-methyl-3-[1-(1H-pyrazol-5-yl)ethenyl]-3H-pyridin-2-one is sourced from PubChem (CID 175822895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).