3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C37H39N5O4 — CID 175858158

IUPAC3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(C#Cc5cccc6ccccc56)CC4)CC3)cc21
InChIInChI=1S/C37H39N5O4/c1-39-33-23-29(11-12-31(33)42(37(39)46)32-13-14-34(43)38-36(32)45)26-17-19-40(20-18-26)24-35(44)41-21-15-25(16-22-41)9-10-28-7-4-6-27-5-2-3-8-30(27)28/h2-8,11-12,23,25-26,32H,13-22,24H2,1H3,(H,38,43,45)
InChIKeyLMWCKXBBIQAFMQ-UHFFFAOYSA-N
MW617.75 g/mol
LogP3.94
Rot. Bonds4

About 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175858158) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID175858158
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC Name3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(C#Cc5cccc6ccccc56)CC4)CC3)cc21
InChIInChI=1S/C37H39N5O4/c1-39-33-23-29(11-12-31(33)42(37(39)46)32-13-14-34(43)38-36(32)45)26-17-19-40(20-18-26)24-35(44)41-21-15-25(16-22-41)9-10-28-7-4-6-27-5-2-3-8-30(27)28/h2-8,11-12,23,25-26,32H,13-22,24H2,1H3,(H,38,43,45)
InChIKeyLMWCKXBBIQAFMQ-UHFFFAOYSA-N
XLogP3.94
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175858158) is 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(C#Cc5cccc6ccccc56)CC4)CC3)cc21.
What is the InChIKey of 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is LMWCKXBBIQAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-39-33-23-29(11-12-31(33)42(37(39)46)32-13-14-34(43)38-36(32)45)26-17-19-40(20-18-26)24-35(44)41-21-15-25(16-22-41)9-10-28-7-4-6-27-5-2-3-8-30(27)28/h2-8,11-12,23,25-26,32H,13-22,24H2,1H3,(H,38,43,45).
What are the key properties of 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 617.75 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175858158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).