1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline

C33H46N4O3 — CID 170742360

About 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline

1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 170742360) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 170742360
• Molecular Formula: C33H46N4O3
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.36
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OCCN1CCN(C)CC1)CCN(CC1CCOCC1)C2CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C33H46N4O3/c1-35-13-15-36(16-14-35)17-20-40-33-21-26-9-12-37(24-25-10-18-39-19-11-25)31(29(26)22-32(33)38-2)8-7-27-23-34-30-6-4-3-5-28(27)30/h3-6,21-23,25,31,34H,7-20,24H2,1-2H3
• InChIKey: ZAAVUPLVWRIIKC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 53.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 170742360) is 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OCCN1CCN(C)CC1)CCN(CC1CCOCC1)C2CCc1c[nH]c2ccccc12.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is ZAAVUPLVWRIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-35-13-15-36(16-14-35)17-20-40-33-21-26-9-12-37(24-25-10-18-39-19-11-25)31(29(26)22-32(33)38-2)8-7-27-23-34-30-6-4-3-5-28(27)30/h3-6,21-23,25,31,34H,7-20,24H2,1-2H3.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?

1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 546.76 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170742360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).