[5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

C27H34N4O2 — CID 11855948

About [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

[5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 11855948) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 11855948
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
• SMILES: COCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccn1)CC2
• InChI: InChI=1S/C27H34N4O2/c1-20-8-13-30(14-9-20)27(32)21-6-7-25-23(17-21)24-19-29(18-22-5-3-4-11-28-22)12-10-26(24)31(25)15-16-33-2/h3-7,11,17,20H,8-10,12-16,18-19H2,1-2H3
• InChIKey: TWJOITXWBYBDFM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

The IUPAC name of [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 11855948) is [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

What is the SMILES notation for [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

The canonical SMILES for [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is COCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccn1)CC2.

What is the InChIKey of [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

The InChIKey is TWJOITXWBYBDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20-8-13-30(14-9-20)27(32)21-6-7-25-23(17-21)24-19-29(18-22-5-3-4-11-28-22)12-10-26(24)31(25)15-16-33-2/h3-7,11,17,20H,8-10,12-16,18-19H2,1-2H3.

What are the key properties of [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

[5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 446.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11855948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).