2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

C28H32N6O2 — CID 59612534

IUPAC2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12
InChIInChI=1S/C28H32N6O2/c1-4-36-25-10-6-5-8-23(25)24-9-7-15-34-27(24)30-28(31-34)29-22-12-11-20-13-16-33(17-14-21(20)18-22)19-26(35)32(2)3/h5-12,15,18H,4,13-14,16-17,19H2,1-3H3,(H,29,31)
InChIKeyOQIXPWDOBHEBCN-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.03
Rot. Bonds7

About 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (PubChem CID 59612534) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
PubChem CID59612534
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12
InChIInChI=1S/C28H32N6O2/c1-4-36-25-10-6-5-8-23(25)24-9-7-15-34-27(24)30-28(31-34)29-22-12-11-20-13-16-33(17-14-21(20)18-22)19-26(35)32(2)3/h5-12,15,18H,4,13-14,16-17,19H2,1-3H3,(H,29,31)
InChIKeyOQIXPWDOBHEBCN-UHFFFAOYSA-N
XLogP4.03
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (CID 59612534) is 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12.
What is the InChIKey of 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The InChIKey is OQIXPWDOBHEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-4-36-25-10-6-5-8-23(25)24-9-7-15-34-27(24)30-28(31-34)29-22-12-11-20-13-16-33(17-14-21(20)18-22)19-26(35)32(2)3/h5-12,15,18H,4,13-14,16-17,19H2,1-3H3,(H,29,31).
What are the key properties of 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide has a molecular weight of 484.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[8-(2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).