methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate

C32H38N6O4 — CID 123552669

About methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123552669) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123552669
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(CN1CC2(CC1c1nc3ccc(-c4ccc(-c5ccc(N)c(N)c5)cc4)cc3[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C32H38N6O4/c1-19(2)28(37-31(39)40-3)17-38-18-32(41-12-13-42-32)16-29(38)30-35-26-11-9-23(15-27(26)36-30)21-6-4-20(5-7-21)22-8-10-24(33)25(34)14-22/h4-11,14-15,19,28-29H,12-13,16-18,33-34H2,1-3H3,(H,35,36)(H,37,39)
• InChIKey: ZOIICTQMLQMXIP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 140.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate (CID 123552669) is methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(CN1CC2(CC1c1nc3ccc(-c4ccc(-c5ccc(N)c(N)c5)cc4)cc3[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is ZOIICTQMLQMXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-19(2)28(37-31(39)40-3)17-38-18-32(41-12-13-42-32)16-29(38)30-35-26-11-9-23(15-27(26)36-30)21-6-4-20(5-7-21)22-8-10-24(33)25(34)14-22/h4-11,14-15,19,28-29H,12-13,16-18,33-34H2,1-3H3,(H,35,36)(H,37,39).

What are the key properties of methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 570.69 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123552669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).