4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H29N4O2+ — CID 2323391

IUPAC4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H29N4O2/c1-19-23(24(30)29(26(19)2)21-14-8-4-9-15-21)28-22-16-10-5-11-17-27(22)18-25(28,31)20-12-6-3-7-13-20/h3-4,6-9,12-15,31H,5,10-11,16-18H2,1-2H3/q+1/t25-/m1/s1
InChIKeyUVEKHWYHXJFFLR-RUZDIDTESA-N
MW417.53 g/mol
LogP3.13
Rot. Bonds3

About 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2323391) has the molecular formula C25H29N4O2+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2323391
Molecular FormulaC25H29N4O2+
Molecular Weight417.53 g/mol
Exact Mass417.23
IUPAC Name4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H29N4O2/c1-19-23(24(30)29(26(19)2)21-14-8-4-9-15-21)28-22-16-10-5-11-17-27(22)18-25(28,31)20-12-6-3-7-13-20/h3-4,6-9,12-15,31H,5,10-11,16-18H2,1-2H3/q+1/t25-/m1/s1
InChIKeyUVEKHWYHXJFFLR-RUZDIDTESA-N
XLogP3.13
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2323391) is 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is UVEKHWYHXJFFLR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N4O2/c1-19-23(24(30)29(26(19)2)21-14-8-4-9-15-21)28-22-16-10-5-11-17-27(22)18-25(28,31)20-12-6-3-7-13-20/h3-4,6-9,12-15,31H,5,10-11,16-18H2,1-2H3/q+1/t25-/m1/s1.
What are the key properties of 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 417.53 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2323391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).