tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate

About tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate (PubChem CID 171611637) has the molecular formula C29H34N7O3+ and a molecular weight of 528.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate
PubChem CID	171611637
Molecular Formula	C29H34N7O3+
Molecular Weight	528.64 g/mol
Exact Mass	528.27
IUPAC Name	tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate
SMILES	Cc1cc(Nc2ncn[n+]3c2C(C2CN(C(=O)OC(C)(C)C)C2)CC3)ccc1Oc1ccc2c(c1)ncn2C
InChI	InChI=1S/C29H34N7O3/c1-18-12-20(6-9-25(18)38-21-7-8-24-23(13-21)31-17-34(24)5)33-27-26-22(10-11-36(26)32-16-30-27)19-14-35(15-19)28(37)39-29(2,3)4/h6-9,12-13,16-17,19,22H,10-11,14-15H2,1-5H3,(H,30,32,33)/q+1
InChIKey	XEQNPDAXFKZTHM-UHFFFAOYSA-N
XLogP	4.85
TPSA	98.28 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate (CID 171611637) is tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate is Cc1cc(Nc2ncn[n+]3c2C(C2CN(C(=O)OC(C)(C)C)C2)CC3)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate?

The InChIKey is XEQNPDAXFKZTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N7O3/c1-18-12-20(6-9-25(18)38-21-7-8-24-23(13-21)31-17-34(24)5)33-27-26-22(10-11-36(26)32-16-30-27)19-14-35(15-19)28(37)39-29(2,3)4/h6-9,12-13,16-17,19,22H,10-11,14-15H2,1-5H3,(H,30,32,33)/q+1.

What are the key properties of tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate has a molecular weight of 528.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-6,7-dihydro-5H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171611637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).