2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C38H36N4O5 — CID 91537394

About 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 91537394) has the molecular formula C38H36N4O5 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 91537394
• Molecular Formula: C38H36N4O5
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• SMILES: CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(C#N)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1
• InChI: InChI=1S/C38H36N4O5/c1-25-17-18-41(33(36(40)43)21-29-14-8-13-28-12-5-6-16-31(28)29)38(45)35(30-15-7-11-27(19-30)22-39)42(25)37(44)32(34-23-46-24-47-34)20-26-9-3-2-4-10-26/h2-16,19,23,25,32-33,35H,17-18,20-21,24H2,1H3,(H2,40,43)
• InChIKey: JAULMMDHYBZRTN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 125.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 91537394) is 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

What is the SMILES notation for 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The canonical SMILES for 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(C#N)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1.

What is the InChIKey of 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The InChIKey is JAULMMDHYBZRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O5/c1-25-17-18-41(33(36(40)43)21-29-14-8-13-28-12-5-6-16-31(28)29)38(45)35(30-15-7-11-27(19-30)22-39)42(25)37(44)32(34-23-46-24-47-34)20-26-9-3-2-4-10-26/h2-16,19,23,25,32-33,35H,17-18,20-21,24H2,1H3,(H2,40,43).

What are the key properties of 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 628.73 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 91537394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).