3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide

C30H39N5O — CID 42435549

About 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide

3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide (PubChem CID 42435549) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide
• PubChem CID: 42435549
• Molecular Formula: C30H39N5O
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.32
• IUPAC Name: 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide
• SMILES: C/C(=C\c1ccccc1)CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1
• InChI: InChI=1S/C30H39N5O/c1-21(2)15-27(31-30(36)26-18-22(3)16-23(4)19-26)29-33-32-28-11-12-34(13-14-35(28)29)20-24(5)17-25-9-7-6-8-10-25/h6-10,16-19,21,27H,11-15,20H2,1-5H3,(H,31,36)/b24-17+/t27-/m0/s1
• InChIKey: AGPSQIUFHFOWSB-OXIKZWMZSA-N
• XLogP: 5.37
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide?

The IUPAC name of 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide (CID 42435549) is 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide.

What is the SMILES notation for 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide?

The canonical SMILES for 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide is C/C(=C\c1ccccc1)CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1.

What is the InChIKey of 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide?

The InChIKey is AGPSQIUFHFOWSB-OXIKZWMZSA-N. The full InChI is InChI=1S/C30H39N5O/c1-21(2)15-27(31-30(36)26-18-22(3)16-23(4)19-26)29-33-32-28-11-12-34(13-14-35(28)29)20-24(5)17-25-9-7-6-8-10-25/h6-10,16-19,21,27H,11-15,20H2,1-5H3,(H,31,36)/b24-17+/t27-/m0/s1.

What are the key properties of 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide?

3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide has a molecular weight of 485.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide is sourced from PubChem (CID 42435549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).