1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid

C21H28N6O4 — CID 166598017

IUPAC1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid
SMILESCCCCn1c(CN2CCC3(C2)Cn2c(n[nH]c2=O)CO3)nc2ccccc21.O=CO
InChIInChI=1S/C20H26N6O2.CH2O2/c1-2-3-9-25-16-7-5-4-6-15(16)21-17(25)11-24-10-8-20(13-24)14-26-18(12-28-20)22-23-19(26)27;2-1-3/h4-7H,2-3,8-14H2,1H3,(H,23,27);1H,(H,2,3)
InChIKeyPQYGHVLVLFOILQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.60
Rot. Bonds5

About 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid

1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid (PubChem CID 166598017) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid.

Molecular Properties

Compound Name1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid
PubChem CID166598017
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid
SMILESCCCCn1c(CN2CCC3(C2)Cn2c(n[nH]c2=O)CO3)nc2ccccc21.O=CO
InChIInChI=1S/C20H26N6O2.CH2O2/c1-2-3-9-25-16-7-5-4-6-15(16)21-17(25)11-24-10-8-20(13-24)14-26-18(12-28-20)22-23-19(26)27;2-1-3/h4-7H,2-3,8-14H2,1H3,(H,23,27);1H,(H,2,3)
InChIKeyPQYGHVLVLFOILQ-UHFFFAOYSA-N
XLogP1.60
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid with MolForge

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Related Compounds

2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084299
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
N-[2-oxo-2-(3-oxospiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)ethyl]benzamide
CID 165422154
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
4-[(1-butylbenzimidazol-2-yl)methyl]morpholin-4-ium
CID 7366616
1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 165421895
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56752092
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129485616
1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 128978600

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid?
The IUPAC name of 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid (CID 166598017) is 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid.
What is the SMILES notation for 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid?
The canonical SMILES for 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid is CCCCn1c(CN2CCC3(C2)Cn2c(n[nH]c2=O)CO3)nc2ccccc21.O=CO.
What is the InChIKey of 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid?
The InChIKey is PQYGHVLVLFOILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.CH2O2/c1-2-3-9-25-16-7-5-4-6-15(16)21-17(25)11-24-10-8-20(13-24)14-26-18(12-28-20)22-23-19(26)27;2-1-3/h4-7H,2-3,8-14H2,1H3,(H,23,27);1H,(H,2,3).
What are the key properties of 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid?
1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid has a molecular weight of 428.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-butylbenzimidazol-2-yl)methyl]spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;formic acid is sourced from PubChem (CID 166598017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).