5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

C28H31N7O3 — CID 59837791

IUPAC5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESCC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12
InChIInChI=1S/C28H31N7O3/c1-17-7-6-8-18(2)25(17)20-15-21(30-19(3)36)26-22(16-20)33-34-28(32-26)31-24-10-9-23(38-24)27(37)29-11-14-35-12-4-5-13-35/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,29,37)(H,30,36)(H,31,32,34)
InChIKeyPDGSDMDSBVRRMY-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.43
Rot. Bonds8

About 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (PubChem CID 59837791) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
PubChem CID59837791
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESCC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12
InChIInChI=1S/C28H31N7O3/c1-17-7-6-8-18(2)25(17)20-15-21(30-19(3)36)26-22(16-20)33-34-28(32-26)31-24-10-9-23(38-24)27(37)29-11-14-35-12-4-5-13-35/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,29,37)(H,30,36)(H,31,32,34)
InChIKeyPDGSDMDSBVRRMY-UHFFFAOYSA-N
XLogP4.43
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (CID 59837791) is 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is CC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12.
What is the InChIKey of 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The InChIKey is PDGSDMDSBVRRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-17-7-6-8-18(2)25(17)20-15-21(30-19(3)36)26-22(16-20)33-34-28(32-26)31-24-10-9-23(38-24)27(37)29-11-14-35-12-4-5-13-35/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,29,37)(H,30,36)(H,31,32,34).
What are the key properties of 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 59837791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).