2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine

C35H38N6O2 — CID 91265272

About 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine

2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine (PubChem CID 91265272) has the molecular formula C35H38N6O2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine
• PubChem CID: 91265272
• Molecular Formula: C35H38N6O2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.31
• IUPAC Name: 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine
• SMILES: NC(N)=NCCCC1C(=O)N(C(c2ccccc2)c2ccccc2)CCC2CN(Cc3ccc4ccccc4c3)C(=O)N21
• InChI: InChI=1S/C35H38N6O2/c36-34(37)38-20-9-16-31-33(42)40(32(27-11-3-1-4-12-27)28-13-5-2-6-14-28)21-19-30-24-39(35(43)41(30)31)23-25-17-18-26-10-7-8-15-29(26)22-25/h1-8,10-15,17-18,22,30-32H,9,16,19-21,23-24H2,(H4,36,37,38)
• InChIKey: DCDHFXCXWXKQKO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 108.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine?

The IUPAC name of 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine (CID 91265272) is 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine is NC(N)=NCCCC1C(=O)N(C(c2ccccc2)c2ccccc2)CCC2CN(Cc3ccc4ccccc4c3)C(=O)N21.

What is the InChIKey of 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine?

The InChIKey is DCDHFXCXWXKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O2/c36-34(37)38-20-9-16-31-33(42)40(32(27-11-3-1-4-12-27)28-13-5-2-6-14-28)21-19-30-24-39(35(43)41(30)31)23-25-17-18-26-10-7-8-15-29(26)22-25/h1-8,10-15,17-18,22,30-32H,9,16,19-21,23-24H2,(H4,36,37,38).

What are the key properties of 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine?

2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine has a molecular weight of 574.73 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine is sourced from PubChem (CID 91265272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).