3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

C24H28N8O3 — CID 33131474

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H28N8O3/c1-15-8-9-16(21-28-27-18-7-5-4-6-11-32(18)21)13-17(15)26-19(33)10-12-31-14-25-22-20(31)23(34)30(3)24(35)29(22)2/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,26,33)
InChIKeyVINXKKGSOJJVIQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP1.76
Rot. Bonds5

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 33131474) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID33131474
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H28N8O3/c1-15-8-9-16(21-28-27-18-7-5-4-6-11-32(18)21)13-17(15)26-19(33)10-12-31-14-25-22-20(31)23(34)30(3)24(35)29(22)2/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,26,33)
InChIKeyVINXKKGSOJJVIQ-UHFFFAOYSA-N
XLogP1.76
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 33131474) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is VINXKKGSOJJVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-15-8-9-16(21-28-27-18-7-5-4-6-11-32(18)21)13-17(15)26-19(33)10-12-31-14-25-22-20(31)23(34)30(3)24(35)29(22)2/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,26,33).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 476.54 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 33131474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).