5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one

C27H27N5O3 — CID 72694830

IUPAC5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc(=O)[nH]c3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIInChI=1S/C27H27N5O3/c1-32(2)13-14-35-21-8-3-17(4-9-21)27-29-25(26(30-27)20-7-12-24(33)28-16-20)19-5-10-22-18(15-19)6-11-23(22)31-34/h3-5,7-10,12,15-16,34H,6,11,13-14H2,1-2H3,(H,28,33)(H,29,30)/b31-23+
InChIKeyLWZDFNZNMIBHEL-UQRQXUALSA-N
MW469.55 g/mol
LogP4.16
Rot. Bonds7

About 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one

5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one (PubChem CID 72694830) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one
PubChem CID72694830
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc(=O)[nH]c3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIInChI=1S/C27H27N5O3/c1-32(2)13-14-35-21-8-3-17(4-9-21)27-29-25(26(30-27)20-7-12-24(33)28-16-20)19-5-10-22-18(15-19)6-11-23(22)31-34/h3-5,7-10,12,15-16,34H,6,11,13-14H2,1-2H3,(H,28,33)(H,29,30)/b31-23+
InChIKeyLWZDFNZNMIBHEL-UQRQXUALSA-N
XLogP4.16
TPSA106.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one (CID 72694830) is 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one is CN(C)CCOc1ccc(-c2nc(-c3ccc(=O)[nH]c3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1.
What is the InChIKey of 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one?
The InChIKey is LWZDFNZNMIBHEL-UQRQXUALSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-32(2)13-14-35-21-8-3-17(4-9-21)27-29-25(26(30-27)20-7-12-24(33)28-16-20)19-5-10-22-18(15-19)6-11-23(22)31-34/h3-5,7-10,12,15-16,34H,6,11,13-14H2,1-2H3,(H,28,33)(H,29,30)/b31-23+.
What are the key properties of 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one?
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one has a molecular weight of 469.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 72694830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).