5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid

C42H46N4O4 — CID 174065874

IUPAC5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid
SMILESO=C(CCC(C(=O)O)N1Cc2c(cccc2N2CCC(N3CCCCC3)CC2)C1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N4O4/c47-39(43-42(31-14-5-1-6-15-31,32-16-7-2-8-17-32)33-18-9-3-10-19-33)23-22-38(41(49)50)46-30-36-35(40(46)48)20-13-21-37(36)45-28-24-34(25-29-45)44-26-11-4-12-27-44/h1-3,5-10,13-21,34,38H,4,11-12,22-30H2,(H,43,47)(H,49,50)
InChIKeyFFDCHOXKCSANQW-UHFFFAOYSA-N
MW670.85 g/mol
LogP6.44
Rot. Bonds11

About 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid

5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid (PubChem CID 174065874) has the molecular formula C42H46N4O4 and a molecular weight of 670.85 g/mol. Its IUPAC name is 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid.

Molecular Properties

Compound Name5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid
PubChem CID174065874
Molecular FormulaC42H46N4O4
Molecular Weight670.85 g/mol
Exact Mass670.35
IUPAC Name5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid
SMILESO=C(CCC(C(=O)O)N1Cc2c(cccc2N2CCC(N3CCCCC3)CC2)C1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N4O4/c47-39(43-42(31-14-5-1-6-15-31,32-16-7-2-8-17-32)33-18-9-3-10-19-33)23-22-38(41(49)50)46-30-36-35(40(46)48)20-13-21-37(36)45-28-24-34(25-29-45)44-26-11-4-12-27-44/h1-3,5-10,13-21,34,38H,4,11-12,22-30H2,(H,43,47)(H,49,50)
InChIKeyFFDCHOXKCSANQW-UHFFFAOYSA-N
XLogP6.44
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic 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

2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide
CID 168753476
4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid
CID 162115463
5-amino-2-(7-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 22612832
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371
3-[3-oxo-7-(3-piperidin-1-ylazetidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174065870
(1S)-1-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanol
CID 63370963
5-amino-2-(7-amino-3-oxo-1H-isoindol-2-yl)-5-hydroxypentanoic acid
CID 139395242
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3571092
2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110667092
(4-phenylpiperazin-1-yl)-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
CID 23130829
4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 166143463

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid?
The IUPAC name of 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid (CID 174065874) is 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid.
What is the SMILES notation for 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid?
The canonical SMILES for 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid is O=C(CCC(C(=O)O)N1Cc2c(cccc2N2CCC(N3CCCCC3)CC2)C1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid?
The InChIKey is FFDCHOXKCSANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O4/c47-39(43-42(31-14-5-1-6-15-31,32-16-7-2-8-17-32)33-18-9-3-10-19-33)23-22-38(41(49)50)46-30-36-35(40(46)48)20-13-21-37(36)45-28-24-34(25-29-45)44-26-11-4-12-27-44/h1-3,5-10,13-21,34,38H,4,11-12,22-30H2,(H,43,47)(H,49,50).
What are the key properties of 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid?
5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid has a molecular weight of 670.85 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid is sourced from PubChem (CID 174065874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).