6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C24H30ClNO5 — CID 46955249

IUPAC6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc(C(O)CN2CCC3(CC2)CC(O)c2cc(Cl)c(C)cc2O3)cc1OC
InChIInChI=1S/C24H30ClNO5/c1-15-10-22-17(12-18(15)25)19(27)13-24(31-22)6-8-26(9-7-24)14-20(28)16-4-5-21(29-2)23(11-16)30-3/h4-5,10-12,19-20,27-28H,6-9,13-14H2,1-3H3
InChIKeyDXFDXYQEJGKMFW-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.05
Rot. Bonds5

About 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 46955249) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID46955249
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC Name6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc(C(O)CN2CCC3(CC2)CC(O)c2cc(Cl)c(C)cc2O3)cc1OC
InChIInChI=1S/C24H30ClNO5/c1-15-10-22-17(12-18(15)25)19(27)13-24(31-22)6-8-26(9-7-24)14-20(28)16-4-5-21(29-2)23(11-16)30-3/h4-5,10-12,19-20,27-28H,6-9,13-14H2,1-3H3
InChIKeyDXFDXYQEJGKMFW-UHFFFAOYSA-N
XLogP4.05
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92554899
(4S)-6-chloro-1'-[(2R)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92558580
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677571
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502028
(4S)-6-chloro-1'-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503614
(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501944
6-chloro-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955204
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677605
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503568
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503726
(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502138
(4S)-1'-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502176

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 46955249) is 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is COc1ccc(C(O)CN2CCC3(CC2)CC(O)c2cc(Cl)c(C)cc2O3)cc1OC.
What is the InChIKey of 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is DXFDXYQEJGKMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO5/c1-15-10-22-17(12-18(15)25)19(27)13-24(31-22)6-8-26(9-7-24)14-20(28)16-4-5-21(29-2)23(11-16)30-3/h4-5,10-12,19-20,27-28H,6-9,13-14H2,1-3H3.
What are the key properties of 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 447.96 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 46955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).