3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid

C26H30ClN3O5 — CID 70065093

IUPAC3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESO=C(O)CCN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCCC3CCNCC3)cc2C1=O
InChIInChI=1S/C26H30ClN3O5/c27-20-3-1-19(2-4-20)16-30-23-6-5-21(35-14-10-18-7-11-28-12-8-18)15-22(23)26(34)29(17-24(30)31)13-9-25(32)33/h1-6,15,18,28H,7-14,16-17H2,(H,32,33)
InChIKeyVTFZTHFRVOXAJN-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.57
Rot. Bonds9

About 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 70065093) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID70065093
Molecular FormulaC26H30ClN3O5
Molecular Weight500.00 g/mol
Exact Mass499.19
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESO=C(O)CCN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCCC3CCNCC3)cc2C1=O
InChIInChI=1S/C26H30ClN3O5/c27-20-3-1-19(2-4-20)16-30-23-6-5-21(35-14-10-18-7-11-28-12-8-18)15-22(23)26(34)29(17-24(30)31)13-9-25(32)33/h1-6,15,18,28H,7-14,16-17H2,(H,32,33)
InChIKeyVTFZTHFRVOXAJN-UHFFFAOYSA-N
XLogP3.57
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]-2-methylpropanoic acid
CID 70063593
ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905393
3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 70067686
7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632495
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 10783789
2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid
CID 67706202
3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 70066955
3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 70065375
3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905421
3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
CID 70078685
N-[4-[(6-chloro-2-oxo-3H-indol-1-yl)methyl]phenyl]piperidine-4-carboxamide
CID 119307604
ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905080

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 70065093) is 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid is O=C(O)CCN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCCC3CCNCC3)cc2C1=O.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is VTFZTHFRVOXAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c27-20-3-1-19(2-4-20)16-30-23-6-5-21(35-14-10-18-7-11-28-12-8-18)15-22(23)26(34)29(17-24(30)31)13-9-25(32)33/h1-6,15,18,28H,7-14,16-17H2,(H,32,33).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 500.00 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-2,5-dioxo-7-(2-piperidin-4-ylethoxy)-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 70065093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).