N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide

C20H19N3O4 — CID 71480113

IUPACN-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide
SMILESCC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\NC(=O)c1ccncc1
InChIInChI=1S/C20H19N3O4/c1-12-15(22-23-18(24)13-4-8-21-9-5-13)3-7-20(2)16(12)19(25)27-17(20)14-6-10-26-11-14/h4-6,8-11,17H,3,7H2,1-2H3,(H,23,24)/b22-15+/t17-,20+/m0/s1
InChIKeyCNIAKCJVZJHIPF-SABPEOHLSA-N
MW365.39 g/mol
LogP3.18
Rot. Bonds3

About N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide (PubChem CID 71480113) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide
PubChem CID71480113
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide
SMILESCC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\NC(=O)c1ccncc1
InChIInChI=1S/C20H19N3O4/c1-12-15(22-23-18(24)13-4-8-21-9-5-13)3-7-20(2)16(12)19(25)27-17(20)14-6-10-26-11-14/h4-6,8-11,17H,3,7H2,1-2H3,(H,23,24)/b22-15+/t17-,20+/m0/s1
InChIKeyCNIAKCJVZJHIPF-SABPEOHLSA-N
XLogP3.18
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide (CID 71480113) is N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide is CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\NC(=O)c1ccncc1.
What is the InChIKey of N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is CNIAKCJVZJHIPF-SABPEOHLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-15(22-23-18(24)13-4-8-21-9-5-13)3-7-20(2)16(12)19(25)27-17(20)14-6-10-26-11-14/h4-6,8-11,17H,3,7H2,1-2H3,(H,23,24)/b22-15+/t17-,20+/m0/s1.
What are the key properties of N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 71480113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).