(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline

C22H24Cl2N2 — CID 141156113

IUPAC(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C=CC(C)(C)C2)C1
InChIInChI=1S/C22H24Cl2N2/c1-22(2)8-9-26(14-22)21-7-5-4-6-16(21)18-12-25(3)13-19-17(18)10-15(23)11-20(19)24/h4-11,18H,12-14H2,1-3H3/t18-/m0/s1
InChIKeyOWFUDNHQZSQLHR-SFHVURJKSA-N
MW387.35 g/mol
LogP5.93
Rot. Bonds2

About (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline

(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 141156113) has the molecular formula C22H24Cl2N2 and a molecular weight of 387.35 g/mol. Its IUPAC name is (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID141156113
Molecular FormulaC22H24Cl2N2
Molecular Weight387.35 g/mol
Exact Mass386.13
IUPAC Name(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C=CC(C)(C)C2)C1
InChIInChI=1S/C22H24Cl2N2/c1-22(2)8-9-26(14-22)21-7-5-4-6-16(21)18-12-25(3)13-19-17(18)10-15(23)11-20(19)24/h4-11,18H,12-14H2,1-3H3/t18-/m0/s1
InChIKeyOWFUDNHQZSQLHR-SFHVURJKSA-N
XLogP5.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 141156113) is (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C=CC(C)(C)C2)C1.
What is the InChIKey of (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OWFUDNHQZSQLHR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24Cl2N2/c1-22(2)8-9-26(14-22)21-7-5-4-6-16(21)18-12-25(3)13-19-17(18)10-15(23)11-20(19)24/h4-11,18H,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 387.35 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141156113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).