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

C28H30ClN5O2 — CID 15984121

IUPACN-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(17-5-16-30)25(21-12-13-21)26-31-34-23(14-15-24(34)29)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14-15,21,25H,5,12-13,16-18,30H2,1H3
InChIKeyXIQQNATXHXOSEI-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.45
Rot. Bonds9

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

N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide (PubChem CID 15984121) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
PubChem CID15984121
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC NameN-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(17-5-16-30)25(21-12-13-21)26-31-34-23(14-15-24(34)29)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14-15,21,25H,5,12-13,16-18,30H2,1H3
InChIKeyXIQQNATXHXOSEI-UHFFFAOYSA-N
XLogP4.45
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.45
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-[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-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22180046
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-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412271
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-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide (CID 15984121) is N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
The InChIKey is XIQQNATXHXOSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(17-5-16-30)25(21-12-13-21)26-31-34-23(14-15-24(34)29)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14-15,21,25H,5,12-13,16-18,30H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide has a molecular weight of 504.03 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-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide is sourced from PubChem (CID 15984121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).