N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide

C27H28ClN5O2 — CID 22180034

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide
SMILESC=CC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28ClN5O2/c1-3-23(31(16-7-15-29)26(34)21-12-10-19(2)11-13-21)25-30-33-17-14-22(28)24(33)27(35)32(25)18-20-8-5-4-6-9-20/h3-6,8-14,17,23H,1,7,15-16,18,29H2,2H3
InChIKeyRAIFAMGTXAXRQZ-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.22
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide (PubChem CID 22180034) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide
PubChem CID22180034
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide
SMILESC=CC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28ClN5O2/c1-3-23(31(16-7-15-29)26(34)21-12-10-19(2)11-13-21)25-30-33-17-14-22(28)24(33)27(35)32(25)18-20-8-5-4-6-9-20/h3-6,8-14,17,23H,1,7,15-16,18,29H2,2H3
InChIKeyRAIFAMGTXAXRQZ-UHFFFAOYSA-N
XLogP4.22
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide (CID 22180034) is N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide is C=CC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide?
The InChIKey is RAIFAMGTXAXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-3-23(31(16-7-15-29)26(34)21-12-10-19(2)11-13-21)25-30-33-17-14-22(28)24(33)27(35)32(25)18-20-8-5-4-6-9-20/h3-6,8-14,17,23H,1,7,15-16,18,29H2,2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide has a molecular weight of 490.01 g/mol, XLogP of 4.22, 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-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide is sourced from PubChem (CID 22180034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).