N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide

C21H22N4O3 — CID 52919678

IUPACN-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
SMILESCOc1nc(C(=O)N[C@H]2COc3cc(C)c(C)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22N4O3/c1-12-7-15-17(10-28-19(15)8-13(12)2)23-20(26)16-5-6-18(21(24-16)27-4)25-9-14(3)22-11-25/h5-9,11,17H,10H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyYUJRUIXXHUABKN-KRWDZBQOSA-N
MW378.43 g/mol
LogP3.06
Rot. Bonds4

About N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide

N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide (PubChem CID 52919678) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
PubChem CID52919678
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
SMILESCOc1nc(C(=O)N[C@H]2COc3cc(C)c(C)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22N4O3/c1-12-7-15-17(10-28-19(15)8-13(12)2)23-20(26)16-5-6-18(21(24-16)27-4)25-9-14(3)22-11-25/h5-9,11,17H,10H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyYUJRUIXXHUABKN-KRWDZBQOSA-N
XLogP3.06
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-4,6-dichloro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
CID 52919162
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 70687594
N-[1-(9H-fluoren-9-yl)piperidin-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
CID 52934695
N-[1-(9H-fluoren-9-yl)-4-hydroxypiperidin-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
CID 52934692
acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride
CID 158476369
N-cyclohexyl-6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-amine
CID 134391643
(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid
CID 143143731
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806
7-(3,5-difluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118245962
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-(4-methoxy-2-methylphenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238059

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide (CID 52919678) is N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide is COc1nc(C(=O)N[C@H]2COc3cc(C)c(C)cc32)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
The InChIKey is YUJRUIXXHUABKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-7-15-17(10-28-19(15)8-13(12)2)23-20(26)16-5-6-18(21(24-16)27-4)25-9-14(3)22-11-25/h5-9,11,17H,10H2,1-4H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 52919678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).