8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

C30H36F3N5O5 — CID 155840018

IUPAC8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4ccc(OC(C)C)cc4)CC2)N3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O3.C2HF3O2/c1-20(2)36-24-11-9-22(10-12-24)17-31-15-13-28(14-16-31)19-32-25(34)26(35)33(29-27(32)30(28)4)18-23-7-5-21(3)6-8-23;3-2(4,5)1(6)7/h5-12,20H,13-19H2,1-4H3;(H,6,7)
InChIKeyILYWLTCDHUCWBU-UHFFFAOYSA-N
MW603.64 g/mol
LogP3.67
Rot. Bonds6

About 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155840018) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155840018
Molecular FormulaC30H36F3N5O5
Molecular Weight603.64 g/mol
Exact Mass603.27
IUPAC Name8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4ccc(OC(C)C)cc4)CC2)N3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O3.C2HF3O2/c1-20(2)36-24-11-9-22(10-12-24)17-31-15-13-28(14-16-31)19-32-25(34)26(35)33(29-27(32)30(28)4)18-23-7-5-21(3)6-8-23;3-2(4,5)1(6)7/h5-12,20H,13-19H2,1-4H3;(H,6,7)
InChIKeyILYWLTCDHUCWBU-UHFFFAOYSA-N
XLogP3.67
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155840018) is 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4ccc(OC(C)C)cc4)CC2)N3C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is ILYWLTCDHUCWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C2HF3O2/c1-20(2)36-24-11-9-22(10-12-24)17-31-15-13-28(14-16-31)19-32-25(34)26(35)33(29-27(32)30(28)4)18-23-7-5-21(3)6-8-23;3-2(4,5)1(6)7/h5-12,20H,13-19H2,1-4H3;(H,6,7).
What are the key properties of 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 603.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).