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

C30H34N4O2 — CID 22180038

IUPACN-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C30H34N4O2/c1-3-26(34(25-13-8-5-9-14-25)29(35)24-18-16-22(2)17-19-24)28-31-33-20-10-15-27(33)30(36)32(28)21-23-11-6-4-7-12-23/h4,6-7,10-12,15-20,25-26H,3,5,8-9,13-14,21H2,1-2H3
InChIKeyZIWPYZPMBJYMDE-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.78
Rot. Bonds7

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

N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide (PubChem CID 22180038) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide
PubChem CID22180038
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C30H34N4O2/c1-3-26(34(25-13-8-5-9-14-25)29(35)24-18-16-22(2)17-19-24)28-31-33-20-10-15-27(33)30(36)32(28)21-23-11-6-4-7-12-23/h4,6-7,10-12,15-20,25-26H,3,5,8-9,13-14,21H2,1-2H3
InChIKeyZIWPYZPMBJYMDE-UHFFFAOYSA-N
XLogP5.78
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide?
The IUPAC name of N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide (CID 22180038) is N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide.
What is the SMILES notation for N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide?
The canonical SMILES for N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide is CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide?
The InChIKey is ZIWPYZPMBJYMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-3-26(34(25-13-8-5-9-14-25)29(35)24-18-16-22(2)17-19-24)28-31-33-20-10-15-27(33)30(36)32(28)21-23-11-6-4-7-12-23/h4,6-7,10-12,15-20,25-26H,3,5,8-9,13-14,21H2,1-2H3.
What are the key properties of N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide?
N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide has a molecular weight of 482.63 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-cyclohexyl-4-methylbenzamide is sourced from PubChem (CID 22180038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).