5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol

C23H28ClN3O — CID 11661251

IUPAC5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESCN1CC2(CCN(CC3Cc4c(Cl)ccc(O)c4CN3)CC2)c2ccccc21
InChIInChI=1S/C23H28ClN3O/c1-26-15-23(19-4-2-3-5-21(19)26)8-10-27(11-9-23)14-16-12-17-18(13-25-16)22(28)7-6-20(17)24/h2-7,16,25,28H,8-15H2,1H3
InChIKeyLWZSAASAWZHMFG-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.54
Rot. Bonds2

About 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol

5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol (PubChem CID 11661251) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol.

Molecular Properties

Compound Name5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID11661251
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESCN1CC2(CCN(CC3Cc4c(Cl)ccc(O)c4CN3)CC2)c2ccccc21
InChIInChI=1S/C23H28ClN3O/c1-26-15-23(19-4-2-3-5-21(19)26)8-10-27(11-9-23)14-16-12-17-18(13-25-16)22(28)7-6-20(17)24/h2-7,16,25,28H,8-15H2,1H3
InChIKeyLWZSAASAWZHMFG-UHFFFAOYSA-N
XLogP3.54
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol?
The IUPAC name of 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol (CID 11661251) is 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol.
What is the SMILES notation for 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol?
The canonical SMILES for 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol is CN1CC2(CCN(CC3Cc4c(Cl)ccc(O)c4CN3)CC2)c2ccccc21.
What is the InChIKey of 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol?
The InChIKey is LWZSAASAWZHMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-26-15-23(19-4-2-3-5-21(19)26)8-10-27(11-9-23)14-16-12-17-18(13-25-16)22(28)7-6-20(17)24/h2-7,16,25,28H,8-15H2,1H3.
What are the key properties of 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol?
5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol has a molecular weight of 397.95 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol is sourced from PubChem (CID 11661251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).