4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride

C23H27ClN2O3 — CID 67695837

IUPAC4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride
SMILESCOc1ccc2c(c1)[C@@H](O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-27-19-6-7-22-20(14-19)21(26)15-23(28-22)9-12-25(13-10-23)11-8-17-2-4-18(16-24)5-3-17;/h2-7,14,21,26H,8-13,15H2,1H3;1H/t21-;/m0./s1
InChIKeyGZAVXBLIPBPAOV-BOXHHOBZSA-N
MW414.93 g/mol
LogP3.88
Rot. Bonds4

About 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride

4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride (PubChem CID 67695837) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride
PubChem CID67695837
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride
SMILESCOc1ccc2c(c1)[C@@H](O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-27-19-6-7-22-20(14-19)21(26)15-23(28-22)9-12-25(13-10-23)11-8-17-2-4-18(16-24)5-3-17;/h2-7,14,21,26H,8-13,15H2,1H3;1H/t21-;/m0./s1
InChIKeyGZAVXBLIPBPAOV-BOXHHOBZSA-N
XLogP3.88
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride (CID 67695837) is 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride is COc1ccc2c(c1)[C@@H](O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2.Cl.
What is the InChIKey of 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride?
The InChIKey is GZAVXBLIPBPAOV-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H26N2O3.ClH/c1-27-19-6-7-22-20(14-19)21(26)15-23(28-22)9-12-25(13-10-23)11-8-17-2-4-18(16-24)5-3-17;/h2-7,14,21,26H,8-13,15H2,1H3;1H/t21-;/m0./s1.
What are the key properties of 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride?
4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride has a molecular weight of 414.93 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-4-hydroxy-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 67695837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).