1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride

C21H29ClN2O3 — CID 23519772

IUPAC1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride
SMILESCc1cc(N2CCC(O)C2)c2cc(C)c(CO[C@H]3CCCCO3)cc2n1.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-14-9-18-19(11-16(14)13-26-21-5-3-4-8-25-21)22-15(2)10-20(18)23-7-6-17(24)12-23;/h9-11,17,21,24H,3-8,12-13H2,1-2H3;1H/t17?,21-;/m0./s1
InChIKeyVEFLZRCRHNLSIG-LNWQMJQJSA-N
MW392.93 g/mol
LogP3.89
Rot. Bonds4

About 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride

1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride (PubChem CID 23519772) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride
PubChem CID23519772
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride
SMILESCc1cc(N2CCC(O)C2)c2cc(C)c(CO[C@H]3CCCCO3)cc2n1.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-14-9-18-19(11-16(14)13-26-21-5-3-4-8-25-21)22-15(2)10-20(18)23-7-6-17(24)12-23;/h9-11,17,21,24H,3-8,12-13H2,1-2H3;1H/t17?,21-;/m0./s1
InChIKeyVEFLZRCRHNLSIG-LNWQMJQJSA-N
XLogP3.89
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride (CID 23519772) is 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride is Cc1cc(N2CCC(O)C2)c2cc(C)c(CO[C@H]3CCCCO3)cc2n1.Cl.
What is the InChIKey of 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is VEFLZRCRHNLSIG-LNWQMJQJSA-N. The full InChI is InChI=1S/C21H28N2O3.ClH/c1-14-9-18-19(11-16(14)13-26-21-5-3-4-8-25-21)22-15(2)10-20(18)23-7-6-17(24)12-23;/h9-11,17,21,24H,3-8,12-13H2,1-2H3;1H/t17?,21-;/m0./s1.
What are the key properties of 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride?
1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-7-[[(2S)-oxan-2-yl]oxymethyl]quinolin-4-yl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 23519772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).