N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide

C26H23N5O3 — CID 19162923

IUPACN-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)nc1
InChIInChI=1S/C26H23N5O3/c1-15-10-13-22(27-14-15)29-26(33)24-16(2)23-19(8-5-9-21(23)34-24)30-31-25(32)20-12-11-17-6-3-4-7-18(17)28-20/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,31,32)(H,27,29,33)/b30-19+
InChIKeyQAQRBXPMJXNWQZ-NDZAJKAJSA-N
MW453.50 g/mol
LogP4.56
Rot. Bonds4

About N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide

N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide (PubChem CID 19162923) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
PubChem CID19162923
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)nc1
InChIInChI=1S/C26H23N5O3/c1-15-10-13-22(27-14-15)29-26(33)24-16(2)23-19(8-5-9-21(23)34-24)30-31-25(32)20-12-11-17-6-3-4-7-18(17)28-20/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,31,32)(H,27,29,33)/b30-19+
InChIKeyQAQRBXPMJXNWQZ-NDZAJKAJSA-N
XLogP4.56
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
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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Related Compounds

N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162804
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155368
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157384
methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19162878
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158896
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158392
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162251
(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162800
N-[(E)-[2-[(2,4-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162843
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552
(4E)-3-methyl-N-(5-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156544
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?
The IUPAC name of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide (CID 19162923) is N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?
The canonical SMILES for N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)nc1.
What is the InChIKey of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?
The InChIKey is QAQRBXPMJXNWQZ-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-15-10-13-22(27-14-15)29-26(33)24-16(2)23-19(8-5-9-21(23)34-24)30-31-25(32)20-12-11-17-6-3-4-7-18(17)28-20/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,31,32)(H,27,29,33)/b30-19+.
What are the key properties of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide is sourced from PubChem (CID 19162923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).