(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C17H20N2O3 — CID 7596330

IUPAC(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccnc2)oc2c1[C@H](O)CC(C)(C)C2
InChIInChI=1S/C17H20N2O3/c1-10-14-12(20)7-17(2,3)8-13(14)22-15(10)16(21)19-11-5-4-6-18-9-11/h4-6,9,12,20H,7-8H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyVIUBUWYZBKWYDZ-GFCCVEGCSA-N
MW300.36 g/mol
LogP3.24
Rot. Bonds2

About (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 7596330) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID7596330
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccnc2)oc2c1[C@H](O)CC(C)(C)C2
InChIInChI=1S/C17H20N2O3/c1-10-14-12(20)7-17(2,3)8-13(14)22-15(10)16(21)19-11-5-4-6-18-9-11/h4-6,9,12,20H,7-8H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyVIUBUWYZBKWYDZ-GFCCVEGCSA-N
XLogP3.24
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

(4R)-N-(4-chlorophenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307665
4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18835011
(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 7377983
(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307723
(4R)-4-hydroxy-N-(2-methoxyethyl)-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307692
(4R)-4-hydroxy-N,N,3,6,6-pentamethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307706
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 7581205
3,4,6-trimethyl-N-pyridin-3-yl-1-benzofuran-2-carboxamide
CID 852703
(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate
CID 18835052
5-chloro-3-methyl-N-pyridin-3-yl-1-benzofuran-2-carboxamide
CID 17489989
[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
CID 27307701

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 7596330) is (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccnc2)oc2c1[C@H](O)CC(C)(C)C2.
What is the InChIKey of (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is VIUBUWYZBKWYDZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-10-14-12(20)7-17(2,3)8-13(14)22-15(10)16(21)19-11-5-4-6-18-9-11/h4-6,9,12,20H,7-8H2,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7596330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).