(E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide

C26H32N4O2 — CID 87490541

IUPAC(E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)c1[nH]c2ncccc2c1CCN1CCCc2cc(/C=C/C(=O)NO)ccc2C1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)24-21(22-7-4-13-27-25(22)28-24)12-15-30-14-5-6-19-16-18(8-10-20(19)17-30)9-11-23(31)29-32/h4,7-11,13,16,32H,5-6,12,14-15,17H2,1-3H3,(H,27,28)(H,29,31)/b11-9+
InChIKeyAKKBEQSGDDAARM-PKNBQFBNSA-N
MW432.57 g/mol
LogP4.37
Rot. Bonds5

About (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide (PubChem CID 87490541) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide
PubChem CID87490541
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)c1[nH]c2ncccc2c1CCN1CCCc2cc(/C=C/C(=O)NO)ccc2C1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)24-21(22-7-4-13-27-25(22)28-24)12-15-30-14-5-6-19-16-18(8-10-20(19)17-30)9-11-23(31)29-32/h4,7-11,13,16,32H,5-6,12,14-15,17H2,1-3H3,(H,27,28)(H,29,31)/b11-9+
InChIKeyAKKBEQSGDDAARM-PKNBQFBNSA-N
XLogP4.37
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide (CID 87490541) is (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide is CC(C)(C)c1[nH]c2ncccc2c1CCN1CCCc2cc(/C=C/C(=O)NO)ccc2C1.
What is the InChIKey of (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide?
The InChIKey is AKKBEQSGDDAARM-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26(2,3)24-21(22-7-4-13-27-25(22)28-24)12-15-30-14-5-6-19-16-18(8-10-20(19)17-30)9-11-23(31)29-32/h4,7-11,13,16,32H,5-6,12,14-15,17H2,1-3H3,(H,27,28)(H,29,31)/b11-9+.
What are the key properties of (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide has a molecular weight of 432.57 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87490541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).