(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione

C27H30Cl2N4O4 — CID 162769888

IUPAC(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C27H30Cl2N4O4/c1-27(10-9-23(34)30-26(27)36)33-17-19-18(25(33)35)5-2-8-22(19)37-16-4-11-31-12-14-32(15-13-31)21-7-3-6-20(28)24(21)29/h2-3,5-8H,4,9-17H2,1H3,(H,30,34,36)/t27-/m0/s1
InChIKeyMDIVQYHRWBVDLS-MHZLTWQESA-N
MW545.47 g/mol
LogP3.74
Rot. Bonds7

About (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione

(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione (PubChem CID 162769888) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
PubChem CID162769888
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC Name(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C27H30Cl2N4O4/c1-27(10-9-23(34)30-26(27)36)33-17-19-18(25(33)35)5-2-8-22(19)37-16-4-11-31-12-14-32(15-13-31)21-7-3-6-20(28)24(21)29/h2-3,5-8H,4,9-17H2,1H3,(H,30,34,36)/t27-/m0/s1
InChIKeyMDIVQYHRWBVDLS-MHZLTWQESA-N
XLogP3.74
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione (CID 162769888) is (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione is C[C@]1(N2Cc3c(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
The InChIKey is MDIVQYHRWBVDLS-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-27(10-9-23(34)30-26(27)36)33-17-19-18(25(33)35)5-2-8-22(19)37-16-4-11-31-12-14-32(15-13-31)21-7-3-6-20(28)24(21)29/h2-3,5-8H,4,9-17H2,1H3,(H,30,34,36)/t27-/m0/s1.
What are the key properties of (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione has a molecular weight of 545.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 162769888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).