2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C32H37N5O3 — CID 122510255

About 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510255) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
• PubChem CID: 122510255
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCc4cccc(OC)c4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C32H37N5O3/c1-4-13-37(14-5-2)32(39)26-17-24-11-12-25(18-29(24)36-30(33)19-26)31(38)35-27-15-23(20-34-21-27)10-9-22-7-6-8-28(16-22)40-3/h6-8,11-12,15-18,20-21H,4-5,9-10,13-14,19H2,1-3H3,(H2,33,36)(H,35,38)
• InChIKey: QZJYUNBPVBIDFV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

The IUPAC name of 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510255) is 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

What is the SMILES notation for 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

The canonical SMILES for 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCc4cccc(OC)c4)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

The InChIKey is QZJYUNBPVBIDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-4-13-37(14-5-2)32(39)26-17-24-11-12-25(18-29(24)36-30(33)19-26)31(38)35-27-15-23(20-34-21-27)10-9-22-7-6-8-28(16-22)40-3/h6-8,11-12,15-18,20-21H,4-5,9-10,13-14,19H2,1-3H3,(H2,33,36)(H,35,38).

What are the key properties of 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 539.68 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).