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

C31H35N3O3 — CID 159272114

IUPAC3-[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
SMILESCc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCNCC4)cc3)c3c(c2)[C@@H]2CCC[C@@H]2O3)c(=O)[nH]1
InChIInChI=1S/C31H35N3O3/c1-19-16-20(2)33-31(36)24(19)10-11-28(35)22-17-26(30-27(18-22)25-4-3-5-29(25)37-30)21-6-8-23(9-7-21)34-14-12-32-13-15-34/h6-9,16-18,25,29,32H,3-5,10-15H2,1-2H3,(H,33,36)/t25-,29-/m0/s1
InChIKeyOOJKSFUFIVKSFB-SVEHJYQDSA-N
MW497.64 g/mol
LogP4.91
Rot. Bonds6

About 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

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 (PubChem CID 159272114) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159272114
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name3-[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
SMILESCc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCNCC4)cc3)c3c(c2)[C@@H]2CCC[C@@H]2O3)c(=O)[nH]1
InChIInChI=1S/C31H35N3O3/c1-19-16-20(2)33-31(36)24(19)10-11-28(35)22-17-26(30-27(18-22)25-4-3-5-29(25)37-30)21-6-8-23(9-7-21)34-14-12-32-13-15-34/h6-9,16-18,25,29,32H,3-5,10-15H2,1-2H3,(H,33,36)/t25-,29-/m0/s1
InChIKeyOOJKSFUFIVKSFB-SVEHJYQDSA-N
XLogP4.91
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[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
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
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N'-[4-(4-methylpiperidin-1-yl)phenyl]butanediamide
CID 86895908
6-methyl-4-(4-piperazin-1-ylphenyl)-1H-pyrimidin-2-one
CID 96667655
N-[2-(hydroxymethyl)cyclopentyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 103759059
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
1-benzyl-6-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 158430852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCNCC4)cc3)c3c(c2)[C@@H]2CCC[C@@H]2O3)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is OOJKSFUFIVKSFB-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-19-16-20(2)33-31(36)24(19)10-11-28(35)22-17-26(30-27(18-22)25-4-3-5-29(25)37-30)21-6-8-23(9-7-21)34-14-12-32-13-15-34/h6-9,16-18,25,29,32H,3-5,10-15H2,1-2H3,(H,33,36)/t25-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159272114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).