(2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone

C26H31N5O — CID 46898850

IUPAC(2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone
SMILESCCc1nc2c([nH]1)CCN(C(=O)C1CCN(c3cccc(C)n3)CC1)c1ccc(C)cc1-2
InChIInChI=1S/C26H31N5O/c1-4-23-28-21-12-15-31(22-9-8-17(2)16-20(22)25(21)29-23)26(32)19-10-13-30(14-11-19)24-7-5-6-18(3)27-24/h5-9,16,19H,4,10-15H2,1-3H3,(H,28,29)
InChIKeyPKNBQHWEUSABBI-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.46
Rot. Bonds3

About (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone

(2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone (PubChem CID 46898850) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone
PubChem CID46898850
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone
SMILESCCc1nc2c([nH]1)CCN(C(=O)C1CCN(c3cccc(C)n3)CC1)c1ccc(C)cc1-2
InChIInChI=1S/C26H31N5O/c1-4-23-28-21-12-15-31(22-9-8-17(2)16-20(22)25(21)29-23)26(32)19-10-13-30(14-11-19)24-7-5-6-18(3)27-24/h5-9,16,19H,4,10-15H2,1-3H3,(H,28,29)
InChIKeyPKNBQHWEUSABBI-UHFFFAOYSA-N
XLogP4.46
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone?
The IUPAC name of (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone (CID 46898850) is (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone?
The canonical SMILES for (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone is CCc1nc2c([nH]1)CCN(C(=O)C1CCN(c3cccc(C)n3)CC1)c1ccc(C)cc1-2.
What is the InChIKey of (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone?
The InChIKey is PKNBQHWEUSABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-4-23-28-21-12-15-31(22-9-8-17(2)16-20(22)25(21)29-23)26(32)19-10-13-30(14-11-19)24-7-5-6-18(3)27-24/h5-9,16,19H,4,10-15H2,1-3H3,(H,28,29).
What are the key properties of (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone?
(2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone has a molecular weight of 429.57 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-9-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methanone is sourced from PubChem (CID 46898850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).