6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole

C22H31N3O — CID 146543957

IUPAC6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole
SMILESCC1=CC(CC2C[C@H](C)C(c3cc4[nH]ncc4cc3C)CN2)OC(C)C1
InChIInChI=1S/C22H31N3O/c1-13-5-16(4)26-19(6-13)9-18-8-15(3)21(12-23-18)20-10-22-17(7-14(20)2)11-24-25-22/h6-7,10-11,15-16,18-19,21,23H,5,8-9,12H2,1-4H3,(H,24,25)/t15-,16?,18?,19?,21?/m0/s1
InChIKeyQPXFODHDZNECRR-IXEVRHSNSA-N
MW353.51 g/mol
LogP4.47
Rot. Bonds3

About 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole

6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole (PubChem CID 146543957) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole.

Molecular Properties

Compound Name6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole
PubChem CID146543957
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole
SMILESCC1=CC(CC2C[C@H](C)C(c3cc4[nH]ncc4cc3C)CN2)OC(C)C1
InChIInChI=1S/C22H31N3O/c1-13-5-16(4)26-19(6-13)9-18-8-15(3)21(12-23-18)20-10-22-17(7-14(20)2)11-24-25-22/h6-7,10-11,15-16,18-19,21,23H,5,8-9,12H2,1-4H3,(H,24,25)/t15-,16?,18?,19?,21?/m0/s1
InChIKeyQPXFODHDZNECRR-IXEVRHSNSA-N
XLogP4.47
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-indazole
CID 135262520
tert-butyl 3-hydroxy-4-(5-methyl-1H-indazol-6-yl)piperidine-1-carboxylate
CID 135274231
5-methyl-1H-indazol-6-ol
CID 135742461
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1H-indazol-5-amine
CID 103276309
6-[1-[3-(benzenesulfonylmethyl)oxetan-3-yl]piperidin-4-yl]-5-methyl-1H-indazole
CID 153301778
6-methyl-5-propan-2-yl-1H-indazole
CID 58371515
5,6-diethyl-1H-indazole
CID 123175477
5-butan-2-yl-6-methyl-1H-indazole
CID 177150098
6-[3-fluoro-1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-5-methyl-1H-indazole
CID 135273770
5-ethyl-1,5,6,7-tetrahydrocyclopenta[f]indazole
CID 170093057
3-(6-methyl-1H-indazol-5-yl)prop-2-enamide
CID 169481932
2-cyclobutyloxy-N-(5-methyl-1H-indazol-6-yl)pyridine-4-carboxamide
CID 99635967

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole?
The IUPAC name of 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole (CID 146543957) is 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole.
What is the SMILES notation for 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole?
The canonical SMILES for 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole is CC1=CC(CC2C[C@H](C)C(c3cc4[nH]ncc4cc3C)CN2)OC(C)C1.
What is the InChIKey of 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole?
The InChIKey is QPXFODHDZNECRR-IXEVRHSNSA-N. The full InChI is InChI=1S/C22H31N3O/c1-13-5-16(4)26-19(6-13)9-18-8-15(3)21(12-23-18)20-10-22-17(7-14(20)2)11-24-25-22/h6-7,10-11,15-16,18-19,21,23H,5,8-9,12H2,1-4H3,(H,24,25)/t15-,16?,18?,19?,21?/m0/s1.
What are the key properties of 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole?
6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole has a molecular weight of 353.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-6-[(2,4-dimethyl-3,6-dihydro-2H-pyran-6-yl)methyl]-4-methylpiperidin-3-yl]-5-methyl-1H-indazole is sourced from PubChem (CID 146543957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).