bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride

C42H44Cl4N10O — CID 173461192

About bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride

bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride (PubChem CID 173461192) has the molecular formula C42H44Cl4N10O and a molecular weight of 846.70 g/mol. Its IUPAC name is bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride.

Molecular Properties

• Compound Name: bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride
• PubChem CID: 173461192
• Molecular Formula: C42H44Cl4N10O
• Molecular Weight: 846.70 g/mol
• Exact Mass: 844.25
• IUPAC Name: bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride
• SMILES: Cc1cc(Nc2ccc(N3CCCC3)c(Cl)c2)c2c(ccc3ncnc32)[nH]1.Cc1cc(Nc2ccc(N3CCCC3)c(Cl)c2)c2c(ccc3ncnc32)[nH]1.Cl.Cl.O
• InChI: InChI=1S/2C21H20ClN5.2ClH.H2O/c2*1-13-10-18(20-16(25-13)5-6-17-21(20)24-12-23-17)26-14-4-7-19(15(22)11-14)27-8-2-3-9-27;;;/h2*4-7,10-12,25-26H,2-3,8-9H2,1H3;2*1H;1H2
• InChIKey: PCFMUYFZVBEDIB-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 145.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.70
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?

The IUPAC name of bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride (CID 173461192) is bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride.

What is the SMILES notation for bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?

The canonical SMILES for bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride is Cc1cc(Nc2ccc(N3CCCC3)c(Cl)c2)c2c(ccc3ncnc32)[nH]1.Cc1cc(Nc2ccc(N3CCCC3)c(Cl)c2)c2c(ccc3ncnc32)[nH]1.Cl.Cl.O.

What is the InChIKey of bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?

The InChIKey is PCFMUYFZVBEDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20ClN5.2ClH.H2O/c2*1-13-10-18(20-16(25-13)5-6-17-21(20)24-12-23-17)26-14-4-7-19(15(22)11-14)27-8-2-3-9-27;;;/h2*4-7,10-12,25-26H,2-3,8-9H2,1H3;2*1H;1H2.

What are the key properties of bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?

bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride has a molecular weight of 846.70 g/mol, XLogP of 10.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(3-chloro-4-pyrrolidin-1-ylphenyl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride is sourced from PubChem (CID 173461192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).