4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine

C32H41N5O — CID 155364183

IUPAC4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine
SMILESCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccc5cn(C)nc5c4C3)c2)C(C)(C)C)c(C)c1N
InChIInChI=1S/C32H41N5O/c1-20-8-9-22(29(32(3,4)5)25-11-12-27(34-6)30(33)21(25)2)16-24(20)18-37-14-15-38-28-13-10-23-17-36(7)35-31(23)26(28)19-37/h8-13,16-17,29,34H,14-15,18-19,33H2,1-7H3
InChIKeyFQILQYGRTGTXSK-UHFFFAOYSA-N
MW511.71 g/mol
LogP6.39
Rot. Bonds5

About 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine

4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine (PubChem CID 155364183) has the molecular formula C32H41N5O and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine
PubChem CID155364183
Molecular FormulaC32H41N5O
Molecular Weight511.71 g/mol
Exact Mass511.33
IUPAC Name4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine
SMILESCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccc5cn(C)nc5c4C3)c2)C(C)(C)C)c(C)c1N
InChIInChI=1S/C32H41N5O/c1-20-8-9-22(29(32(3,4)5)25-11-12-27(34-6)30(33)21(25)2)16-24(20)18-37-14-15-38-28-13-10-23-17-36(7)35-31(23)26(28)19-37/h8-13,16-17,29,34H,14-15,18-19,33H2,1-7H3
InChIKeyFQILQYGRTGTXSK-UHFFFAOYSA-N
XLogP6.39
TPSA68.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine (CID 155364183) is 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine is CNc1ccc(C(c2ccc(C)c(CN3CCOc4ccc5cn(C)nc5c4C3)c2)C(C)(C)C)c(C)c1N.
What is the InChIKey of 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine?
The InChIKey is FQILQYGRTGTXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O/c1-20-8-9-22(29(32(3,4)5)25-11-12-27(34-6)30(33)21(25)2)16-24(20)18-37-14-15-38-28-13-10-23-17-36(7)35-31(23)26(28)19-37/h8-13,16-17,29,34H,14-15,18-19,33H2,1-7H3.
What are the key properties of 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine?
4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine has a molecular weight of 511.71 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 155364183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).