1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole

C22H27N3O — CID 171348668

IUPAC1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole
SMILESCc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C22H27N3O/c1-17-6-3-4-7-19(17)16-26-21-8-5-11-25(15-21)14-18-9-10-22-20(12-18)13-23-24(22)2/h3-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1-2H3/t21-/m0/s1
InChIKeyLQPXVZLXNDSSPM-NRFANRHFSA-N
MW349.48 g/mol
LogP4.06
Rot. Bonds5

About 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole

1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole (PubChem CID 171348668) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole.

Molecular Properties

Compound Name1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole
PubChem CID171348668
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole
SMILESCc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C22H27N3O/c1-17-6-3-4-7-19(17)16-26-21-8-5-11-25(15-21)14-18-9-10-22-20(12-18)13-23-24(22)2/h3-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1-2H3/t21-/m0/s1
InChIKeyLQPXVZLXNDSSPM-NRFANRHFSA-N
XLogP4.06
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole?
The IUPAC name of 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole (CID 171348668) is 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole.
What is the SMILES notation for 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole?
The canonical SMILES for 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole is Cc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1.
What is the InChIKey of 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole?
The InChIKey is LQPXVZLXNDSSPM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17-6-3-4-7-19(17)16-26-21-8-5-11-25(15-21)14-18-9-10-22-20(12-18)13-23-24(22)2/h3-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole?
1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole has a molecular weight of 349.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[(3S)-3-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]indazole is sourced from PubChem (CID 171348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).