[4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate

C33H34N4O5 — CID 67696248

About [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate

[4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate (PubChem CID 67696248) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate
• PubChem CID: 67696248
• Molecular Formula: C33H34N4O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.25
• IUPAC Name: [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)Oc1ncc2c(c1CO)c1cc(OCc3ccccc3)ccc1n2CC(=O)N(C)CCc1ccccc1
• InChI: InChI=1S/C33H34N4O5/c1-35(2)33(40)42-32-27(21-38)31-26-18-25(41-22-24-12-8-5-9-13-24)14-15-28(26)37(29(31)19-34-32)20-30(39)36(3)17-16-23-10-6-4-7-11-23/h4-15,18-19,38H,16-17,20-22H2,1-3H3
• InChIKey: IEMKUPPBRAZEFV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate (CID 67696248) is [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ncc2c(c1CO)c1cc(OCc3ccccc3)ccc1n2CC(=O)N(C)CCc1ccccc1.

What is the InChIKey of [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate?

The InChIKey is IEMKUPPBRAZEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-35(2)33(40)42-32-27(21-38)31-26-18-25(41-22-24-12-8-5-9-13-24)14-15-28(26)37(29(31)19-34-32)20-30(39)36(3)17-16-23-10-6-4-7-11-23/h4-15,18-19,38H,16-17,20-22H2,1-3H3.

What are the key properties of [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate?

[4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate has a molecular weight of 566.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 67696248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).