7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole

C35H28N4O3 — CID 134581735

About 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole

7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole (PubChem CID 134581735) has the molecular formula C35H28N4O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole
• PubChem CID: 134581735
• Molecular Formula: C35H28N4O3
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.22
• IUPAC Name: 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole
• SMILES: C(#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)C2)cn1)COCc1ccccc1
• InChI: InChI=1S/C35H28N4O3/c1-2-5-24(6-3-1)23-40-16-4-7-27-10-11-28(21-37-27)41-29-18-30(19-29)42-35-13-9-26(20-38-35)25-8-12-31-32-22-36-15-14-33(32)39-34(31)17-25/h1-3,5-6,8-15,17,20-22,29-30,39H,16,18-19,23H2
• InChIKey: PNIDARZRJRKQKI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?

The IUPAC name of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole (CID 134581735) is 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole.

What is the SMILES notation for 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?

The canonical SMILES for 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole is C(#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)C2)cn1)COCc1ccccc1.

What is the InChIKey of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?

The InChIKey is PNIDARZRJRKQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3/c1-2-5-24(6-3-1)23-40-16-4-7-27-10-11-28(21-37-27)41-29-18-30(19-29)42-35-13-9-26(20-38-35)25-8-12-31-32-22-36-15-14-33(32)39-34(31)17-25/h1-3,5-6,8-15,17,20-22,29-30,39H,16,18-19,23H2.

What are the key properties of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?

7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole has a molecular weight of 552.63 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 134581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).