6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

C28H33N3O2 — CID 143175079

IUPAC6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3ccc4occc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C28H33N3O2/c1-18(2)27-29-25-9-7-22(21-8-10-26-23(14-21)11-13-33-26)15-24(25)28(32)31(27)17-20-6-5-12-30(16-20)19(3)4/h7-11,13-15,18-20H,5-6,12,16-17H2,1-4H3/t20-/m0/s1
InChIKeyUKESMJRYZPTFPJ-FQEVSTJZSA-N
MW443.59 g/mol
LogP6.05
Rot. Bonds5

About 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 143175079) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID143175079
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3ccc4occc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C28H33N3O2/c1-18(2)27-29-25-9-7-22(21-8-10-26-23(14-21)11-13-33-26)15-24(25)28(32)31(27)17-20-6-5-12-30(16-20)19(3)4/h7-11,13-15,18-20H,5-6,12,16-17H2,1-4H3/t20-/m0/s1
InChIKeyUKESMJRYZPTFPJ-FQEVSTJZSA-N
XLogP6.05
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 44561503
3-(4-(2-(diethylamino)ethoxy)benzyl)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 44561464
3-(4-(3-(diethylamino)propoxy)benzyl)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 44561502
3-(4-(3-(piperidin-1-yl)propoxy)benzyl)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 44561504
6-(furan-2-yl)-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
CID 54758186
6-(1-benzofuran-2-yl)-2-methyl-4-phenyl-3-(2-piperidin-1-ylethyl)-4H-quinazoline
CID 54758276
N-hydroxy-N'-[3-(4-methylpiperidine-1-carbonyl)phenyl]-1-benzofuran-5-carboximidamide
CID 156653483
6-[3-Fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143174778
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 143174793
6-(3-Fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143174798
2-Propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 143174808
3-[(1-Butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
CID 143174845

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 143175079) is 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)c1nc2ccc(-c3ccc4occc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is UKESMJRYZPTFPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-18(2)27-29-25-9-7-22(21-8-10-26-23(14-21)11-13-33-26)15-24(25)28(32)31(27)17-20-6-5-12-30(16-20)19(3)4/h7-11,13-15,18-20H,5-6,12,16-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 443.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 143175079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).