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

C30H35N3O3 — CID 159678606

IUPAC3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIInChI=1S/C30H35N3O3/c1-19-15-20(2)32-29(35)25(19)9-10-27(34)22-16-23-18-30(3,4)36-28(23)26(17-22)21-5-7-24(8-6-21)33-13-11-31-12-14-33/h5-8,15-17,31H,9-14,18H2,1-4H3,(H,32,35)
InChIKeyMUXUJFCRUPXNSV-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.60
Rot. Bonds6

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

3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 159678606) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID159678606
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIInChI=1S/C30H35N3O3/c1-19-15-20(2)32-29(35)25(19)9-10-27(34)22-16-23-18-30(3,4)36-28(23)26(17-22)21-5-7-24(8-6-21)33-13-11-31-12-14-33/h5-8,15-17,31H,9-14,18H2,1-4H3,(H,32,35)
InChIKeyMUXUJFCRUPXNSV-UHFFFAOYSA-N
XLogP4.60
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-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

3-[3-[(3aS,8bS)-5-(4-piperazin-1-ylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-7-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
CID 159272114
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
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
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-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 161479854
3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 162138390
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
CID 139269082
3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide
CID 164611825
3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
CID 158690347
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
CID 118096664
tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 118096844
6-methyl-4-(4-piperazin-1-ylphenyl)-1H-pyrimidin-2-one
CID 96667655

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 159678606) is 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-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-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1.
What is the InChIKey of 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is MUXUJFCRUPXNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-19-15-20(2)32-29(35)25(19)9-10-27(34)22-16-23-18-30(3,4)36-28(23)26(17-22)21-5-7-24(8-6-21)33-13-11-31-12-14-33/h5-8,15-17,31H,9-14,18H2,1-4H3,(H,32,35).
What are the key properties of 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 485.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 159678606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).