N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

C31H30N4O2 — CID 22180053

IUPACN-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C31H30N4O2/c1-3-27(33(21-24-11-6-4-7-12-24)30(36)26-18-16-23(2)17-19-26)29-32-35-20-10-15-28(35)31(37)34(29)22-25-13-8-5-9-14-25/h4-20,27H,3,21-22H2,1-2H3
InChIKeyMNPMTUVMKFPRQF-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.65
Rot. Bonds8

About N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (PubChem CID 22180053) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
PubChem CID22180053
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C31H30N4O2/c1-3-27(33(21-24-11-6-4-7-12-24)30(36)26-18-16-23(2)17-19-26)29-32-35-20-10-15-28(35)31(37)34(29)22-25-13-8-5-9-14-25/h4-20,27H,3,21-22H2,1-2H3
InChIKeyMNPMTUVMKFPRQF-UHFFFAOYSA-N
XLogP5.65
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (CID 22180053) is N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is MNPMTUVMKFPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-3-27(33(21-24-11-6-4-7-12-24)30(36)26-18-16-23(2)17-19-26)29-32-35-20-10-15-28(35)31(37)34(29)22-25-13-8-5-9-14-25/h4-20,27H,3,21-22H2,1-2H3.
What are the key properties of N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 490.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 22180053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).