(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone

C25H33N3O3 — CID 143655111

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCCc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C25H33N3O3/c1-17(2)21-14-22(24(30)15-23(21)29)25(31)28-8-4-5-18-6-7-20(13-19(18)16-28)27-11-9-26(3)10-12-27/h6-7,13-15,17,29-30H,4-5,8-12,16H2,1-3H3
InChIKeyVLTWYBVYQDFJMT-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.56
Rot. Bonds3

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone (PubChem CID 143655111) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
PubChem CID143655111
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCCc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C25H33N3O3/c1-17(2)21-14-22(24(30)15-23(21)29)25(31)28-8-4-5-18-6-7-20(13-19(18)16-28)27-11-9-26(3)10-12-27/h6-7,13-15,17,29-30H,4-5,8-12,16H2,1-3H3
InChIKeyVLTWYBVYQDFJMT-UHFFFAOYSA-N
XLogP3.56
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143655097
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
[5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 143655168
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
CID 44516227
(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 162655774
(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 130414754
[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone
CID 69481058
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone (CID 143655111) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone is CC(C)c1cc(C(=O)N2CCCc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The InChIKey is VLTWYBVYQDFJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(2)21-14-22(24(30)15-23(21)29)25(31)28-8-4-5-18-6-7-20(13-19(18)16-28)27-11-9-26(3)10-12-27/h6-7,13-15,17,29-30H,4-5,8-12,16H2,1-3H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone has a molecular weight of 423.56 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone is sourced from PubChem (CID 143655111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).