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

C41H45N5O5 — CID 155679592

About 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

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 155679592) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is 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: 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: 155679592
• Molecular Formula: C41H45N5O5
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.34
• IUPAC Name: 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)ccc3c3c2cc(COC2CCCCO2)n3Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H45N5O5/c1-47-32-14-9-28(10-15-32)25-42-41-35-24-31(27-51-39-8-4-6-22-50-39)45(26-29-11-16-33(48-2)17-12-29)40(35)34-18-13-30(23-36(34)44-41)37-19-20-43-46(37)38-7-3-5-21-49-38/h9-20,23-24,38-39H,3-8,21-22,25-27H2,1-2H3,(H,42,44)
• InChIKey: FYWQUEIPFYNQLT-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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 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 155679592) is 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 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 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)ccc3c3c2cc(COC2CCCCO2)n3Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 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 FYWQUEIPFYNQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-47-32-14-9-28(10-15-32)25-42-41-35-24-31(27-51-39-8-4-6-22-50-39)45(26-29-11-16-33(48-2)17-12-29)40(35)34-18-13-30(23-36(34)44-41)37-19-20-43-46(37)38-7-3-5-21-49-38/h9-20,23-24,38-39H,3-8,21-22,25-27H2,1-2H3,(H,42,44).

What are the key properties of 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?

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 687.84 g/mol, XLogP of 8.47, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 155679592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).