2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C21H26ClN3O — CID 141181818

IUPAC2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN(C)C1CCN(c2ccc(N3CCc4cc(O)ccc4C3)cc2Cl)C1
InChIInChI=1S/C21H26ClN3O/c1-23(2)18-8-10-25(14-18)21-6-4-17(12-20(21)22)24-9-7-15-11-19(26)5-3-16(15)13-24/h3-6,11-12,18,26H,7-10,13-14H2,1-2H3
InChIKeyDEUNTSJHDIHVSJ-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.75
Rot. Bonds3

About 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 141181818) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID141181818
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN(C)C1CCN(c2ccc(N3CCc4cc(O)ccc4C3)cc2Cl)C1
InChIInChI=1S/C21H26ClN3O/c1-23(2)18-8-10-25(14-18)21-6-4-17(12-20(21)22)24-9-7-15-11-19(26)5-3-16(15)13-24/h3-6,11-12,18,26H,7-10,13-14H2,1-2H3
InChIKeyDEUNTSJHDIHVSJ-UHFFFAOYSA-N
XLogP3.75
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 141181818) is 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is CN(C)C1CCN(c2ccc(N3CCc4cc(O)ccc4C3)cc2Cl)C1.
What is the InChIKey of 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is DEUNTSJHDIHVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-23(2)18-8-10-25(14-18)21-6-4-17(12-20(21)22)24-9-7-15-11-19(26)5-3-16(15)13-24/h3-6,11-12,18,26H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 371.91 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 141181818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).