3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

C33H39N5O3 — CID 155364187

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCOc2cc3ccccc3nc2C1
InChIInChI=1S/C33H39N5O3/c1-20-10-11-23(30(33(3,4)32(39)40)25-12-13-28(37(5)35)31(34)21(25)2)16-24(20)18-38-14-15-41-29-17-22-8-6-7-9-26(22)36-27(29)19-38/h6-13,16-17,30H,14-15,18-19,34-35H2,1-5H3,(H,39,40)
InChIKeyHQKGYARPCGLHTN-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.38
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 155364187) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID155364187
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCOc2cc3ccccc3nc2C1
InChIInChI=1S/C33H39N5O3/c1-20-10-11-23(30(33(3,4)32(39)40)25-12-13-28(37(5)35)31(34)21(25)2)16-24(20)18-38-14-15-41-29-17-22-8-6-7-9-26(22)36-27(29)19-38/h6-13,16-17,30H,14-15,18-19,34-35H2,1-5H3,(H,39,40)
InChIKeyHQKGYARPCGLHTN-UHFFFAOYSA-N
XLogP5.38
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 155364187) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCOc2cc3ccccc3nc2C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is HQKGYARPCGLHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-20-10-11-23(30(33(3,4)32(39)40)25-12-13-28(37(5)35)31(34)21(25)2)16-24(20)18-38-14-15-41-29-17-22-8-6-7-9-26(22)36-27(29)19-38/h6-13,16-17,30H,14-15,18-19,34-35H2,1-5H3,(H,39,40).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 553.71 g/mol, XLogP of 5.38, 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]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155364187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).