1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one

C27H30N2O2 — CID 151183935

IUPAC1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(-c2ccc3c(c2)N(C(C)=O)CCC3(C)C)n(-c2ccccc2)c1C
InChIInChI=1S/C27H30N2O2/c1-6-26(31)22-17-24(29(18(22)2)21-10-8-7-9-11-21)20-12-13-23-25(16-20)28(19(3)30)15-14-27(23,4)5/h7-13,16-17H,6,14-15H2,1-5H3
InChIKeyNEWRIPVPDYVJTC-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.08
Rot. Bonds4

About 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one

1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one (PubChem CID 151183935) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one
PubChem CID151183935
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(-c2ccc3c(c2)N(C(C)=O)CCC3(C)C)n(-c2ccccc2)c1C
InChIInChI=1S/C27H30N2O2/c1-6-26(31)22-17-24(29(18(22)2)21-10-8-7-9-11-21)20-12-13-23-25(16-20)28(19(3)30)15-14-27(23,4)5/h7-13,16-17H,6,14-15H2,1-5H3
InChIKeyNEWRIPVPDYVJTC-UHFFFAOYSA-N
XLogP6.08
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one (CID 151183935) is 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one is CCC(=O)c1cc(-c2ccc3c(c2)N(C(C)=O)CCC3(C)C)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one?
The InChIKey is NEWRIPVPDYVJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-6-26(31)22-17-24(29(18(22)2)21-10-8-7-9-11-21)20-12-13-23-25(16-20)28(19(3)30)15-14-27(23,4)5/h7-13,16-17H,6,14-15H2,1-5H3.
What are the key properties of 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one?
1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one has a molecular weight of 414.55 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methyl-1-phenylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 151183935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).