N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide

C28H36N6O — CID 42485090

About N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide

N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 42485090) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
• PubChem CID: 42485090
• Molecular Formula: C28H36N6O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
• SMILES: C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2
• InChI: InChI=1S/C28H36N6O/c1-22(29-27(35)16-13-23-8-5-4-6-9-23)28-31-30-26-17-19-33(20-21-34(26)28)18-7-10-24-11-14-25(15-12-24)32(2)3/h4-12,14-15,22H,13,16-21H2,1-3H3,(H,29,35)/b10-7+/t22-/m0/s1
• InChIKey: BXIUNBDRKXJLGV-FNNXTJRKSA-N
• XLogP: 3.73
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?

The IUPAC name of N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide (CID 42485090) is N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide.

What is the SMILES notation for N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?

The canonical SMILES for N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide is C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2.

What is the InChIKey of N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?

The InChIKey is BXIUNBDRKXJLGV-FNNXTJRKSA-N. The full InChI is InChI=1S/C28H36N6O/c1-22(29-27(35)16-13-23-8-5-4-6-9-23)28-31-30-26-17-19-33(20-21-34(26)28)18-7-10-24-11-14-25(15-12-24)32(2)3/h4-12,14-15,22H,13,16-21H2,1-3H3,(H,29,35)/b10-7+/t22-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?

N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 472.64 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 42485090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).