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

C28H32ClN5O2 — CID 22180056

IUPACN-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCC(C)(C)N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN5O2/c1-4-23(32(18-16-28(2,3)30)26(35)21-12-14-22(29)15-13-21)25-31-34-17-8-11-24(34)27(36)33(25)19-20-9-6-5-7-10-20/h5-15,17,23H,4,16,18-19,30H2,1-3H3
InChIKeySNPJXJKCKZWSHZ-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.92
Rot. Bonds9

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

N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide (PubChem CID 22180056) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
PubChem CID22180056
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC NameN-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCC(C)(C)N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN5O2/c1-4-23(32(18-16-28(2,3)30)26(35)21-12-14-22(29)15-13-21)25-31-34-17-8-11-24(34)27(36)33(25)19-20-9-6-5-7-10-20/h5-15,17,23H,4,16,18-19,30H2,1-3H3
InChIKeySNPJXJKCKZWSHZ-UHFFFAOYSA-N
XLogP4.92
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The IUPAC name of N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide (CID 22180056) is N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide.
What is the SMILES notation for N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The canonical SMILES for N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide is CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCC(C)(C)N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The InChIKey is SNPJXJKCKZWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-4-23(32(18-16-28(2,3)30)26(35)21-12-14-22(29)15-13-21)25-31-34-17-8-11-24(34)27(36)33(25)19-20-9-6-5-7-10-20/h5-15,17,23H,4,16,18-19,30H2,1-3H3.
What are the key properties of N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide has a molecular weight of 506.05 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide is sourced from PubChem (CID 22180056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).