3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid

C35H40N4O3 — CID 155363612

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid
SMILESCNc1ccc(C(c2ccc(C)c(CN3Cc4cc5ncccc5cc4OC4(CC4)C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C35H40N4O3/c1-21-8-9-24(31(34(3,4)33(40)41)27-10-11-28(37-5)32(36)22(27)2)15-25(21)18-39-19-26-16-29-23(7-6-14-38-29)17-30(26)42-35(20-39)12-13-35/h6-11,14-17,31,37H,12-13,18-20,36H2,1-5H3,(H,40,41)
InChIKeyYWEJQJGADVOMCB-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.65
Rot. Bonds7

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid (PubChem CID 155363612) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid
PubChem CID155363612
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid
SMILESCNc1ccc(C(c2ccc(C)c(CN3Cc4cc5ncccc5cc4OC4(CC4)C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C35H40N4O3/c1-21-8-9-24(31(34(3,4)33(40)41)27-10-11-28(37-5)32(36)22(27)2)15-25(21)18-39-19-26-16-29-23(7-6-14-38-29)17-30(26)42-35(20-39)12-13-35/h6-11,14-17,31,37H,12-13,18-20,36H2,1-5H3,(H,40,41)
InChIKeyYWEJQJGADVOMCB-UHFFFAOYSA-N
XLogP6.65
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid (CID 155363612) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid is CNc1ccc(C(c2ccc(C)c(CN3Cc4cc5ncccc5cc4OC4(CC4)C3)c2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid?
The InChIKey is YWEJQJGADVOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-21-8-9-24(31(34(3,4)33(40)41)27-10-11-28(37-5)32(36)22(27)2)15-25(21)18-39-19-26-16-29-23(7-6-14-38-29)17-30(26)42-35(20-39)12-13-35/h6-11,14-17,31,37H,12-13,18-20,36H2,1-5H3,(H,40,41).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid has a molecular weight of 564.73 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 155363612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).