2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline

C30H31ClN2 — CID 58669672

IUPAC2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(C2c3ccccc3CCN2CC2=C(Cl)N=C(c3c(C)cccc3C)C2C)c1
InChIInChI=1S/C30H31ClN2/c1-19-9-7-13-24(17-19)29-25-14-6-5-12-23(25)15-16-33(29)18-26-22(4)28(32-30(26)31)27-20(2)10-8-11-21(27)3/h5-14,17,22,29H,15-16,18H2,1-4H3
InChIKeyKWRCUZVNYPLRDA-UHFFFAOYSA-N
MW455.05 g/mol
LogP7.15
Rot. Bonds4

About 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline

2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 58669672) has the molecular formula C30H31ClN2 and a molecular weight of 455.05 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID58669672
Molecular FormulaC30H31ClN2
Molecular Weight455.05 g/mol
Exact Mass454.22
IUPAC Name2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(C2c3ccccc3CCN2CC2=C(Cl)N=C(c3c(C)cccc3C)C2C)c1
InChIInChI=1S/C30H31ClN2/c1-19-9-7-13-24(17-19)29-25-14-6-5-12-23(25)15-16-33(29)18-26-22(4)28(32-30(26)31)27-20(2)10-8-11-21(27)3/h5-14,17,22,29H,15-16,18H2,1-4H3
InChIKeyKWRCUZVNYPLRDA-UHFFFAOYSA-N
XLogP7.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline (CID 58669672) is 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline is Cc1cccc(C2c3ccccc3CCN2CC2=C(Cl)N=C(c3c(C)cccc3C)C2C)c1.
What is the InChIKey of 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KWRCUZVNYPLRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2/c1-19-9-7-13-24(17-19)29-25-14-6-5-12-23(25)15-16-33(29)18-26-22(4)28(32-30(26)31)27-20(2)10-8-11-21(27)3/h5-14,17,22,29H,15-16,18H2,1-4H3.
What are the key properties of 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline?
2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 455.05 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 58669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).