N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C30H42N6O2 — CID 75230872

About N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 75230872) has the molecular formula C30H42N6O2 and a molecular weight of 518.71 g/mol. Its IUPAC name is N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 75230872
• Molecular Formula: C30H42N6O2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.34
• IUPAC Name: N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: NC(N)=NCCCC1NC(CNC(=O)c2ccc3ccccc3c2)CCN(CCC2CC3CCC2C3)C1=O
• InChI: InChI=1S/C30H42N6O2/c31-30(32)33-13-3-6-27-29(38)36(14-11-24-17-20-7-8-23(24)16-20)15-12-26(35-27)19-34-28(37)25-10-9-21-4-1-2-5-22(21)18-25/h1-2,4-5,9-10,18,20,23-24,26-27,35H,3,6-8,11-17,19H2,(H,34,37)(H4,31,32,33)
• InChIKey: LLSPVLURZFRKQC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 75230872) is N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is NC(N)=NCCCC1NC(CNC(=O)c2ccc3ccccc3c2)CCN(CCC2CC3CCC2C3)C1=O.

What is the InChIKey of N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is LLSPVLURZFRKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2/c31-30(32)33-13-3-6-27-29(38)36(14-11-24-17-20-7-8-23(24)16-20)15-12-26(35-27)19-34-28(37)25-10-9-21-4-1-2-5-22(21)18-25/h1-2,4-5,9-10,18,20,23-24,26-27,35H,3,6-8,11-17,19H2,(H,34,37)(H4,31,32,33).

What are the key properties of N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 75230872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).