2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide

C33H43N5O2 — CID 145394151

About 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide

2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide (PubChem CID 145394151) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide.

Molecular Properties

• Compound Name: 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide
• PubChem CID: 145394151
• Molecular Formula: C33H43N5O2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.34
• IUPAC Name: 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide
• SMILES: CC/C=C(/C1=Cc2ccc(-c3ccc(C=O)c(/C=C(/C)N(C)CC(N)=O)c3)cc2N=C(N)C1)N(CCC)CCC
• InChI: InChI=1S/C33H43N5O2/c1-6-9-31(38(14-7-2)15-8-3)29-18-26-12-10-25(19-30(26)36-32(34)20-29)24-11-13-27(22-39)28(17-24)16-23(4)37(5)21-33(35)40/h9-13,16-19,22H,6-8,14-15,20-21H2,1-5H3,(H2,34,36)(H2,35,40)/b23-16-,31-9-
• InChIKey: NGLWVBZJKWKOCZ-MCFYMQFFSA-N
• XLogP: 6.14
• TPSA: 105.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide?

The IUPAC name of 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide (CID 145394151) is 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide.

What is the SMILES notation for 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide?

The canonical SMILES for 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide is CC/C=C(/C1=Cc2ccc(-c3ccc(C=O)c(/C=C(/C)N(C)CC(N)=O)c3)cc2N=C(N)C1)N(CCC)CCC.

What is the InChIKey of 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide?

The InChIKey is NGLWVBZJKWKOCZ-MCFYMQFFSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-6-9-31(38(14-7-2)15-8-3)29-18-26-12-10-25(19-30(26)36-32(34)20-29)24-11-13-27(22-39)28(17-24)16-23(4)37(5)21-33(35)40/h9-13,16-19,22H,6-8,14-15,20-21H2,1-5H3,(H2,34,36)(H2,35,40)/b23-16-,31-9-.

What are the key properties of 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide?

2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide has a molecular weight of 541.74 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide is sourced from PubChem (CID 145394151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).