7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride

C20H28ClN3O — CID 162312530

IUPAC7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
SMILESCc1cc2cnccc2cc1OC1CCN(C[C@@H]2CCCN2)CC1.Cl
InChIInChI=1S/C20H27N3O.ClH/c1-15-11-17-13-21-8-4-16(17)12-20(15)24-19-5-9-23(10-6-19)14-18-3-2-7-22-18;/h4,8,11-13,18-19,22H,2-3,5-7,9-10,14H2,1H3;1H/t18-;/m0./s1
InChIKeyQRXZAJYNMRRCFG-FERBBOLQSA-N
MW361.92 g/mol
LogP3.56
Rot. Bonds4

About 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride

7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride (PubChem CID 162312530) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride.

Molecular Properties

Compound Name7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
PubChem CID162312530
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
SMILESCc1cc2cnccc2cc1OC1CCN(C[C@@H]2CCCN2)CC1.Cl
InChIInChI=1S/C20H27N3O.ClH/c1-15-11-17-13-21-8-4-16(17)12-20(15)24-19-5-9-23(10-6-19)14-18-3-2-7-22-18;/h4,8,11-13,18-19,22H,2-3,5-7,9-10,14H2,1H3;1H/t18-;/m0./s1
InChIKeyQRXZAJYNMRRCFG-FERBBOLQSA-N
XLogP3.56
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
The IUPAC name of 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride (CID 162312530) is 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride.
What is the SMILES notation for 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
The canonical SMILES for 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride is Cc1cc2cnccc2cc1OC1CCN(C[C@@H]2CCCN2)CC1.Cl.
What is the InChIKey of 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
The InChIKey is QRXZAJYNMRRCFG-FERBBOLQSA-N. The full InChI is InChI=1S/C20H27N3O.ClH/c1-15-11-17-13-21-8-4-16(17)12-20(15)24-19-5-9-23(10-6-19)14-18-3-2-7-22-18;/h4,8,11-13,18-19,22H,2-3,5-7,9-10,14H2,1H3;1H/t18-;/m0./s1.
What are the key properties of 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride has a molecular weight of 361.92 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride is sourced from PubChem (CID 162312530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).