4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid

C29H30N4O4 — CID 144637368

IUPAC4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
SMILESC/C(=C(\Nc1ccc2c(c1)CN(C(=O)CN(C)C)C2)c1ccccc1)c1ccc(C(=O)O)cc1NC=O
InChIInChI=1S/C29H30N4O4/c1-19(25-12-10-21(29(36)37)14-26(25)30-18-34)28(20-7-5-4-6-8-20)31-24-11-9-22-15-33(16-23(22)13-24)27(35)17-32(2)3/h4-14,18,31H,15-17H2,1-3H3,(H,30,34)(H,36,37)/b28-19+
InChIKeyOCPHSBZLKMWUHE-TURZUDJPSA-N
MW498.58 g/mol
LogP4.36
Rot. Bonds9

About 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid

4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid (PubChem CID 144637368) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid.

Molecular Properties

Compound Name4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
PubChem CID144637368
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
SMILESC/C(=C(\Nc1ccc2c(c1)CN(C(=O)CN(C)C)C2)c1ccccc1)c1ccc(C(=O)O)cc1NC=O
InChIInChI=1S/C29H30N4O4/c1-19(25-12-10-21(29(36)37)14-26(25)30-18-34)28(20-7-5-4-6-8-20)31-24-11-9-22-15-33(16-23(22)13-24)27(35)17-32(2)3/h4-14,18,31H,15-17H2,1-3H3,(H,30,34)(H,36,37)/b28-19+
InChIKeyOCPHSBZLKMWUHE-TURZUDJPSA-N
XLogP4.36
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
The IUPAC name of 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid (CID 144637368) is 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid.
What is the SMILES notation for 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
The canonical SMILES for 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid is C/C(=C(\Nc1ccc2c(c1)CN(C(=O)CN(C)C)C2)c1ccccc1)c1ccc(C(=O)O)cc1NC=O.
What is the InChIKey of 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
The InChIKey is OCPHSBZLKMWUHE-TURZUDJPSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-19(25-12-10-21(29(36)37)14-26(25)30-18-34)28(20-7-5-4-6-8-20)31-24-11-9-22-15-33(16-23(22)13-24)27(35)17-32(2)3/h4-14,18,31H,15-17H2,1-3H3,(H,30,34)(H,36,37)/b28-19+.
What are the key properties of 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid has a molecular weight of 498.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid is sourced from PubChem (CID 144637368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).