2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione

C24H27N5O2 — CID 67272275

IUPAC2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione
SMILESCc1cccnc1CN(CCCCN1C(=O)c2ccccc2C1=O)C(C)c1ncc[nH]1
InChIInChI=1S/C24H27N5O2/c1-17-8-7-11-25-21(17)16-28(18(2)22-26-12-13-27-22)14-5-6-15-29-23(30)19-9-3-4-10-20(19)24(29)31/h3-4,7-13,18H,5-6,14-16H2,1-2H3,(H,26,27)
InChIKeyROPFCXUYDVULGG-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.75
Rot. Bonds9

About 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione

2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione (PubChem CID 67272275) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione
PubChem CID67272275
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione
SMILESCc1cccnc1CN(CCCCN1C(=O)c2ccccc2C1=O)C(C)c1ncc[nH]1
InChIInChI=1S/C24H27N5O2/c1-17-8-7-11-25-21(17)16-28(18(2)22-26-12-13-27-22)14-5-6-15-29-23(30)19-9-3-4-10-20(19)24(29)31/h3-4,7-13,18H,5-6,14-16H2,1-2H3,(H,26,27)
InChIKeyROPFCXUYDVULGG-UHFFFAOYSA-N
XLogP3.75
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione (CID 67272275) is 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione is Cc1cccnc1CN(CCCCN1C(=O)c2ccccc2C1=O)C(C)c1ncc[nH]1.
What is the InChIKey of 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione?
The InChIKey is ROPFCXUYDVULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-8-7-11-25-21(17)16-28(18(2)22-26-12-13-27-22)14-5-6-15-29-23(30)19-9-3-4-10-20(19)24(29)31/h3-4,7-13,18H,5-6,14-16H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione?
2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione has a molecular weight of 417.51 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67272275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).