3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine

C41H44BrN5O5 — CID 155679614

About 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine

3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine (PubChem CID 155679614) has the molecular formula C41H44BrN5O5 and a molecular weight of 766.74 g/mol. Its IUPAC name is 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine
• PubChem CID: 155679614
• Molecular Formula: C41H44BrN5O5
• Molecular Weight: 766.74 g/mol
• Exact Mass: 765.25
• IUPAC Name: 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine
• SMILES: COc1ccc(CNc2nc3cc(-c4ccnn4C4CCCCO4)ccc3c3c2c(Br)c(COC2CCCCO2)n3Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H44BrN5O5/c1-48-30-14-9-27(10-15-30)24-43-41-38-39(42)35(26-52-37-8-4-6-22-51-37)46(25-28-11-16-31(49-2)17-12-28)40(38)32-18-13-29(23-33(32)45-41)34-19-20-44-47(34)36-7-3-5-21-50-36/h9-20,23,36-37H,3-8,21-22,24-26H2,1-2H3,(H,43,45)
• InChIKey: AUZUXSUGYRVPPA-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.74
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine?

The IUPAC name of 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine (CID 155679614) is 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine.

What is the SMILES notation for 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine?

The canonical SMILES for 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine is COc1ccc(CNc2nc3cc(-c4ccnn4C4CCCCO4)ccc3c3c2c(Br)c(COC2CCCCO2)n3Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine?

The InChIKey is AUZUXSUGYRVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44BrN5O5/c1-48-30-14-9-27(10-15-30)24-43-41-38-39(42)35(26-52-37-8-4-6-22-51-37)46(25-28-11-16-31(49-2)17-12-28)40(38)32-18-13-29(23-33(32)45-41)34-19-20-44-47(34)36-7-3-5-21-50-36/h9-20,23,36-37H,3-8,21-22,24-26H2,1-2H3,(H,43,45).

What are the key properties of 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine?

3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine has a molecular weight of 766.74 g/mol, XLogP of 9.24, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine is sourced from PubChem (CID 155679614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).