2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

C₃₂H₃₄N₄O₃ — CID 51033965

About 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (PubChem CID 51033965) has the molecular formula C₃₂H₃₄N₄O₃ and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
• PubChem CID: 51033965
• Molecular Formula: C₃₂H₃₄N₄O₃
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(Cc1ccccc1O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
• InChI: InChI=1S/C32H34N4O3/c1-2-15-36(21-26-7-3-4-8-29(26)37)32(39)27-18-25-14-13-24(19-28(25)34-30(33)20-27)22-9-11-23(12-10-22)31(38)35-16-5-6-17-35/h3-4,7-14,18-19,37H,2,5-6,15-17,20-21H2,1H3,(H2,33,34)
• InChIKey: XSVDATFCSPKTSB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 99.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (CID 51033965) is 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is CCCN(Cc1ccccc1O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

The InChIKey is XSVDATFCSPKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-2-15-36(21-26-7-3-4-8-29(26)37)32(39)27-18-25-14-13-24(19-28(25)34-30(33)20-27)22-9-11-23(12-10-22)31(38)35-16-5-6-17-35/h3-4,7-14,18-19,37H,2,5-6,15-17,20-21H2,1H3,(H2,33,34).

What are the key properties of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 51033965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51033965 — identifiers, structure, computed properties (public domain)

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