N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

C27H29Cl2N5O2 — CID 22180046

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2c(Cl)cc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29Cl2N5O2/c1-3-22(32(15-7-14-30)26(35)20-12-10-18(2)11-13-20)25-31-34-23(29)16-21(28)24(34)27(36)33(25)17-19-8-5-4-6-9-19/h4-6,8-13,16,22H,3,7,14-15,17,30H2,1-2H3
InChIKeyATXWLDAYBVVVMP-UHFFFAOYSA-N
MW526.47 g/mol
LogP5.10
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (PubChem CID 22180046) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
PubChem CID22180046
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2c(Cl)cc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29Cl2N5O2/c1-3-22(32(15-7-14-30)26(35)20-12-10-18(2)11-13-20)25-31-34-23(29)16-21(28)24(34)27(36)33(25)17-19-8-5-4-6-9-19/h4-6,8-13,16,22H,3,7,14-15,17,30H2,1-2H3
InChIKeyATXWLDAYBVVVMP-UHFFFAOYSA-N
XLogP5.10
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 9872853
N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
CID 15984121
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
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22179996
N-(3-aminopropyl)-N-[(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
CID 22180029
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
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
5-Chloro-2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412270
5-Chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412272
5-Chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412273
N-(3-Aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-F][1,2,4]triazin-2-YL)(cyclopropyl)methyl]-4-methylbenzamide
CID 11840905
N-[(2-chlorophenyl)methyl]-2-(4-ethyl-1-oxo-2-pyrrolo[1,2-d][1,2,4]triazinyl)acetamide
CID 16016994

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-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-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (CID 22180046) is N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-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-5,7-dichloro-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-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is CCC(c1nn2c(Cl)cc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is ATXWLDAYBVVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-3-22(32(15-7-14-30)26(35)20-12-10-18(2)11-13-20)25-31-34-23(29)16-21(28)24(34)27(36)33(25)17-19-8-5-4-6-9-19/h4-6,8-13,16,22H,3,7,14-15,17,30H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 526.47 g/mol, XLogP of 5.10, 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-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 22180046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).