3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal

C31H38N6O2 — CID 155364175

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C=O)cc1CN1CCOc2ccc3cn[nH]c3c2C1
InChIInChI=1S/C31H38N6O2/c1-19-6-7-21(28(31(3,4)18-38)24-9-10-26(36(5)33)29(32)20(24)2)14-23(19)16-37-12-13-39-27-11-8-22-15-34-35-30(22)25(27)17-37/h6-11,14-15,18,28H,12-13,16-17,32-33H2,1-5H3,(H,34,35)
InChIKeySSHXMLSEBHJPBL-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.82
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal (PubChem CID 155364175) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal
PubChem CID155364175
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C=O)cc1CN1CCOc2ccc3cn[nH]c3c2C1
InChIInChI=1S/C31H38N6O2/c1-19-6-7-21(28(31(3,4)18-38)24-9-10-26(36(5)33)29(32)20(24)2)14-23(19)16-37-12-13-39-27-11-8-22-15-34-35-30(22)25(27)17-37/h6-11,14-15,18,28H,12-13,16-17,32-33H2,1-5H3,(H,34,35)
InChIKeySSHXMLSEBHJPBL-UHFFFAOYSA-N
XLogP4.82
TPSA113.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal 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 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal (CID 155364175) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C=O)cc1CN1CCOc2ccc3cn[nH]c3c2C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal?
The InChIKey is SSHXMLSEBHJPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-19-6-7-21(28(31(3,4)18-38)24-9-10-26(36(5)33)29(32)20(24)2)14-23(19)16-37-12-13-39-27-11-8-22-15-34-35-30(22)25(27)17-37/h6-11,14-15,18,28H,12-13,16-17,32-33H2,1-5H3,(H,34,35).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal has a molecular weight of 526.69 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal is sourced from PubChem (CID 155364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).