N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

C27H30ClN5O2 — CID 22179983

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2cc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30ClN5O2/c1-3-23(31(15-7-14-29)26(34)21-12-10-19(2)11-13-21)25-30-33-18-22(28)16-24(33)27(35)32(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,23H,3,7,14-15,17,29H2,1-2H3
InChIKeyHLMSMLBYLICYCM-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.45
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (PubChem CID 22179983) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
PubChem CID22179983
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2cc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30ClN5O2/c1-3-23(31(15-7-14-29)26(34)21-12-10-19(2)11-13-21)25-30-33-18-22(28)16-24(33)27(35)32(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,23H,3,7,14-15,17,29H2,1-2H3
InChIKeyHLMSMLBYLICYCM-UHFFFAOYSA-N
XLogP4.45
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.45
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-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (CID 22179983) is N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is CCC(c1nn2cc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is HLMSMLBYLICYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-3-23(31(15-7-14-29)26(34)21-12-10-19(2)11-13-21)25-30-33-18-22(28)16-24(33)27(35)32(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,23H,3,7,14-15,17,29H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 492.02 g/mol, XLogP of 4.45, 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-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 22179983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).