carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione

C31H41ClN2O5 — CID 122471872

IUPACcarbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione
SMILESCc1cc(CN(CC2CCCCC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O.O=C(O)O
InChIInChI=1S/C30H39ClN2O2.CH2O3/c1-22-19-25(10-11-26(22)9-6-18-33-29(34)16-17-30(33)35)21-32(20-24-7-4-3-5-8-24)23(2)27-12-14-28(31)15-13-27;2-1(3)4/h10-15,19,23-24H,3-9,16-18,20-21H2,1-2H3;(H2,2,3,4)/t23-;/m0./s1
InChIKeyQPPKFEUXISVWHI-BQAIUKQQSA-N
MW557.13 g/mol
LogP7.10
Rot. Bonds10

About carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione

carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione (PubChem CID 122471872) has the molecular formula C31H41ClN2O5 and a molecular weight of 557.13 g/mol. Its IUPAC name is carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Namecarbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione
PubChem CID122471872
Molecular FormulaC31H41ClN2O5
Molecular Weight557.13 g/mol
Exact Mass556.27
IUPAC Namecarbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione
SMILESCc1cc(CN(CC2CCCCC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O.O=C(O)O
InChIInChI=1S/C30H39ClN2O2.CH2O3/c1-22-19-25(10-11-26(22)9-6-18-33-29(34)16-17-30(33)35)21-32(20-24-7-4-3-5-8-24)23(2)27-12-14-28(31)15-13-27;2-1(3)4/h10-15,19,23-24H,3-9,16-18,20-21H2,1-2H3;(H2,2,3,4)/t23-;/m0./s1
InChIKeyQPPKFEUXISVWHI-BQAIUKQQSA-N
XLogP7.10
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione?
The IUPAC name of carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione (CID 122471872) is carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione?
The canonical SMILES for carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione is Cc1cc(CN(CC2CCCCC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O.O=C(O)O.
What is the InChIKey of carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione?
The InChIKey is QPPKFEUXISVWHI-BQAIUKQQSA-N. The full InChI is InChI=1S/C30H39ClN2O2.CH2O3/c1-22-19-25(10-11-26(22)9-6-18-33-29(34)16-17-30(33)35)21-32(20-24-7-4-3-5-8-24)23(2)27-12-14-28(31)15-13-27;2-1(3)4/h10-15,19,23-24H,3-9,16-18,20-21H2,1-2H3;(H2,2,3,4)/t23-;/m0./s1.
What are the key properties of carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione?
carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione has a molecular weight of 557.13 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-[3-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-(cyclohexylmethyl)amino]methyl]-2-methylphenyl]propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).