[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C29H33ClN2O — CID 42665878

IUPAC[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2C)cc1
InChIInChI=1S/C29H33ClN2O/c1-19-6-12-23(13-7-19)32-20(2)25(14-26(32)21-8-10-22(30)11-9-21)27(33)31-18-29(5)16-24(31)15-28(3,4)17-29/h6-14,24H,15-18H2,1-5H3
InChIKeyVPWMUHGKSCYMBB-UHFFFAOYSA-N
MW461.05 g/mol
LogP7.46
Rot. Bonds3

About [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 42665878) has the molecular formula C29H33ClN2O and a molecular weight of 461.05 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID42665878
Molecular FormulaC29H33ClN2O
Molecular Weight461.05 g/mol
Exact Mass460.23
IUPAC Name[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2C)cc1
InChIInChI=1S/C29H33ClN2O/c1-19-6-12-23(13-7-19)32-20(2)25(14-26(32)21-8-10-22(30)11-9-21)27(33)31-18-29(5)16-24(31)15-28(3,4)17-29/h6-14,24H,15-18H2,1-5H3
InChIKeyVPWMUHGKSCYMBB-UHFFFAOYSA-N
XLogP7.46
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 42665878) is [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2C)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is VPWMUHGKSCYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O/c1-19-6-12-23(13-7-19)32-20(2)25(14-26(32)21-8-10-22(30)11-9-21)27(33)31-18-29(5)16-24(31)15-28(3,4)17-29/h6-14,24H,15-18H2,1-5H3.
What are the key properties of [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 461.05 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 42665878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).