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

C42H47N5O5 — CID 155679631

About N,1-bis[(4-methoxyphenyl)methyl]-3-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]-3-methyl-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine (PubChem CID 155679631) has the molecular formula C42H47N5O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is N,1-bis[(4-methoxyphenyl)methyl]-3-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]-3-methyl-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine
• PubChem CID: 155679631
• Molecular Formula: C42H47N5O5
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.36
• IUPAC Name: N,1-bis[(4-methoxyphenyl)methyl]-3-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(C)c(COC2CCCCO2)n3Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H47N5O5/c1-28-37(27-52-39-9-5-7-23-51-39)46(26-30-12-17-33(49-3)18-13-30)41-34-19-14-31(36-20-21-44-47(36)38-8-4-6-22-50-38)24-35(34)45-42(40(28)41)43-25-29-10-15-32(48-2)16-11-29/h10-21,24,38-39H,4-9,22-23,25-27H2,1-3H3,(H,43,45)
• InChIKey: PXJDWRMKPPLBSL-UHFFFAOYSA-N
• XLogP: 8.78
• 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	701.87
LogP ≤ 5	8.78
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]-3-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]-3-methyl-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine (CID 155679631) is N,1-bis[(4-methoxyphenyl)methyl]-3-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]-3-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]-3-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(C)c(COC2CCCCO2)n3Cc2ccc(OC)cc2)cc1.

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

The InChIKey is PXJDWRMKPPLBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O5/c1-28-37(27-52-39-9-5-7-23-51-39)46(26-30-12-17-33(49-3)18-13-30)41-34-19-14-31(36-20-21-44-47(36)38-8-4-6-22-50-38)24-35(34)45-42(40(28)41)43-25-29-10-15-32(48-2)16-11-29/h10-21,24,38-39H,4-9,22-23,25-27H2,1-3H3,(H,43,45).

What are the key properties of N,1-bis[(4-methoxyphenyl)methyl]-3-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]-3-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 701.87 g/mol, XLogP of 8.78, 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]-3-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 155679631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).