N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide

C26H27Cl2N5O2 — CID 22180071

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
SMILESCCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2N5O2/c1-2-21(31(16-6-15-29)25(34)19-9-11-20(27)12-10-19)24-30-33-22(13-14-23(33)28)26(35)32(24)17-18-7-4-3-5-8-18/h3-5,7-14,21H,2,6,15-17,29H2,1H3
InChIKeyJUUAZZIWILDIFS-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.79
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide (PubChem CID 22180071) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
PubChem CID22180071
Molecular FormulaC26H27Cl2N5O2
Molecular Weight512.44 g/mol
Exact Mass511.15
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
SMILESCCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2N5O2/c1-2-21(31(16-6-15-29)25(34)19-9-11-20(27)12-10-19)24-30-33-22(13-14-23(33)28)26(35)32(24)17-18-7-4-3-5-8-18/h3-5,7-14,21H,2,6,15-17,29H2,1H3
InChIKeyJUUAZZIWILDIFS-UHFFFAOYSA-N
XLogP4.79
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide (CID 22180071) is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide is CCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The InChIKey is JUUAZZIWILDIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-2-21(31(16-6-15-29)25(34)19-9-11-20(27)12-10-19)24-30-33-22(13-14-23(33)28)26(35)32(24)17-18-7-4-3-5-8-18/h3-5,7-14,21H,2,6,15-17,29H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide has a molecular weight of 512.44 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide is sourced from PubChem (CID 22180071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).