5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide

C30H33N3O3 — CID 42371656

IUPAC5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
SMILESC/C=C(\C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1
InChIInChI=1S/C30H33N3O3/c1-4-21(2)19-33-14-11-30(35,12-15-33)25-8-10-27-24(17-25)18-28(36-27)29(34)32(3)20-22-7-9-26-23(16-22)6-5-13-31-26/h4-10,13,16-18,35H,11-12,14-15,19-20H2,1-3H3/b21-4+
InChIKeyQUWUAYBNQPAILO-IPBDZQFASA-N
MW483.61 g/mol
LogP5.50
Rot. Bonds6

About 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide

5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 42371656) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID42371656
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
SMILESC/C=C(\C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1
InChIInChI=1S/C30H33N3O3/c1-4-21(2)19-33-14-11-30(35,12-15-33)25-8-10-27-24(17-25)18-28(36-27)29(34)32(3)20-22-7-9-26-23(16-22)6-5-13-31-26/h4-10,13,16-18,35H,11-12,14-15,19-20H2,1-3H3/b21-4+
InChIKeyQUWUAYBNQPAILO-IPBDZQFASA-N
XLogP5.50
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
CID 26338813
5-(4-hydroxy-1-propylpiperidin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
CID 26347474
5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
CID 26339566
5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 42473090
5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
CID 42485211
5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 26352465
N,4-dimethyl-N-(quinolin-6-ylmethyl)benzamide
CID 121451784
5-[4-hydroxy-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42538079
1-[2-(dimethylamino)-2-oxoethyl]-N-methyl-6-oxo-N-(quinolin-6-ylmethyl)pyridine-3-carboxamide
CID 92635626
3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-methyl-1-(quinolin-6-ylmethyl)urea
CID 122563843
N-methyl-2-methylsulfanyl-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide
CID 90652812
N-methyl-N-[1-(quinolin-6-ylmethyl)piperidin-4-yl]acetamide
CID 136519572

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide (CID 42371656) is 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide is C/C=C(\C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1.
What is the InChIKey of 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is QUWUAYBNQPAILO-IPBDZQFASA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-21(2)19-33-14-11-30(35,12-15-33)25-8-10-27-24(17-25)18-28(36-27)29(34)32(3)20-22-7-9-26-23(16-22)6-5-13-31-26/h4-10,13,16-18,35H,11-12,14-15,19-20H2,1-3H3/b21-4+.
What are the key properties of 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide?
5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42371656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).