3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C29H28N2O3 — CID 158317108

IUPAC3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2cc3c(c(-c4cnc5ccccc5c4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIInChI=1S/C29H28N2O3/c1-17-11-18(2)31-28(33)23(17)9-10-26(32)20-13-21-15-29(3,4)34-27(21)24(14-20)22-12-19-7-5-6-8-25(19)30-16-22/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,31,33)
InChIKeyGOJVQVYYJNMZIK-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.74
Rot. Bonds5

About 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 158317108) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID158317108
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2cc3c(c(-c4cnc5ccccc5c4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIInChI=1S/C29H28N2O3/c1-17-11-18(2)31-28(33)23(17)9-10-26(32)20-13-21-15-29(3,4)34-27(21)24(14-20)22-12-19-7-5-6-8-25(19)30-16-22/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,31,33)
InChIKeyGOJVQVYYJNMZIK-UHFFFAOYSA-N
XLogP5.74
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4,6-dimethyl-3-[3-[2-methyl-7-(6-methyl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 162179189
3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
CID 159323948
1-benzyl-6-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 158430852
3-(3-methylphenyl)-1-quinolin-3-ylpropan-1-one
CID 105081061
7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide
CID 118095594
1-(4-quinolin-3-ylphenyl)propan-1-one
CID 23005158
7,7-dimethyl-2-quinolin-3-yl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50985638
3-methyl-5-quinolin-3-yl-1H-pyridin-2-one
CID 83128882
5-chloro-2,2-dimethyl-7-phenyl-3H-1-benzofuran
CID 145039185
1-quinolin-3-yloctan-1-one
CID 114963108
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
5,6-dimethyl-3-quinolin-3-yl-1H-pyrazin-2-one
CID 106513767

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 158317108) is 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2cc3c(c(-c4cnc5ccccc5c4)c2)OC(C)(C)C3)c(=O)[nH]1.
What is the InChIKey of 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is GOJVQVYYJNMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-17-11-18(2)31-28(33)23(17)9-10-26(32)20-13-21-15-29(3,4)34-27(21)24(14-20)22-12-19-7-5-6-8-25(19)30-16-22/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,31,33).
What are the key properties of 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 452.55 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 158317108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).