4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile

C29H29ClN4O5 — CID 162769937

IUPAC4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile
SMILESC[C@]1(N2C(=O)c3cccc(OCCCN4CCC(C#N)(c5ccccc5Cl)CC4)c3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C29H29ClN4O5/c1-28(11-10-23(35)32-27(28)38)34-25(36)19-6-4-9-22(24(19)26(34)37)39-17-5-14-33-15-12-29(18-31,13-16-33)20-7-2-3-8-21(20)30/h2-4,6-9H,5,10-17H2,1H3,(H,32,35,38)/t28-/m0/s1
InChIKeyGPDUNGCIJDYMEG-NDEPHWFRSA-N
MW549.03 g/mol
LogP3.46
Rot. Bonds7

About 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile

4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile (PubChem CID 162769937) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile
PubChem CID162769937
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile
SMILESC[C@]1(N2C(=O)c3cccc(OCCCN4CCC(C#N)(c5ccccc5Cl)CC4)c3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C29H29ClN4O5/c1-28(11-10-23(35)32-27(28)38)34-25(36)19-6-4-9-22(24(19)26(34)37)39-17-5-14-33-15-12-29(18-31,13-16-33)20-7-2-3-8-21(20)30/h2-4,6-9H,5,10-17H2,1H3,(H,32,35,38)/t28-/m0/s1
InChIKeyGPDUNGCIJDYMEG-NDEPHWFRSA-N
XLogP3.46
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile (CID 162769937) is 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile is C[C@]1(N2C(=O)c3cccc(OCCCN4CCC(C#N)(c5ccccc5Cl)CC4)c3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile?
The InChIKey is GPDUNGCIJDYMEG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-28(11-10-23(35)32-27(28)38)34-25(36)19-6-4-9-22(24(19)26(34)37)39-17-5-14-33-15-12-29(18-31,13-16-33)20-7-2-3-8-21(20)30/h2-4,6-9H,5,10-17H2,1H3,(H,32,35,38)/t28-/m0/s1.
What are the key properties of 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile?
4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile has a molecular weight of 549.03 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162769937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).