5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole

C31H37N3O5 — CID 134489351

IUPAC5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCOC5CCCCO5)C4)nc3)cc21
InChIInChI=1S/C31H37N3O5/c1-34-28-10-11-32-21-27(28)26-8-6-22(17-29(26)34)23-7-9-30(33-20-23)39-25-18-24(19-25)36-14-4-12-35-15-16-38-31-5-2-3-13-37-31/h6-11,17,20-21,24-25,31H,2-5,12-16,18-19H2,1H3
InChIKeyQDYPSGZGVYHLCH-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.66
Rot. Bonds12

About 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole

5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 134489351) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
PubChem CID134489351
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCOC5CCCCO5)C4)nc3)cc21
InChIInChI=1S/C31H37N3O5/c1-34-28-10-11-32-21-27(28)26-8-6-22(17-29(26)34)23-7-9-30(33-20-23)39-25-18-24(19-25)36-14-4-12-35-15-16-38-31-5-2-3-13-37-31/h6-11,17,20-21,24-25,31H,2-5,12-16,18-19H2,1H3
InChIKeyQDYPSGZGVYHLCH-UHFFFAOYSA-N
XLogP5.66
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate
CID 165370931
2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyacetaldehyde
CID 165371634
7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
CID 134481426
5-methyl-7-[6-[3-(6-methylpyridazin-3-yl)oxycyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
CID 134493002
7-[6-[3-[(4-ethylpiperidin-1-yl)methyl]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
CID 170936025
5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
CID 134489198
2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 134489294
5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole
CID 134489096
5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole
CID 134489320
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione
CID 167697581
tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate
CID 155583156
tert-butyl 3-[2-[3-[2-[3-[(5-bromo-2-pyridinyl)oxy]cyclobutyl]oxyethyl]cyclobutyl]ethoxy]azetidine-1-carboxylate;tert-butyl 3-[2-[3-[2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyethyl]cyclobutyl]ethoxy]azetidine-1-carboxylate;4,4,5,5-tetramethyl-2-(5-methylpyrido[4,3-b]indol-7-yl)-1,3,2-dioxazolidine
CID 167540710

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole (CID 134489351) is 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCOC5CCCCO5)C4)nc3)cc21.
What is the InChIKey of 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is QDYPSGZGVYHLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-34-28-10-11-32-21-27(28)26-8-6-22(17-29(26)34)23-7-9-30(33-20-23)39-25-18-24(19-25)36-14-4-12-35-15-16-38-31-5-2-3-13-37-31/h6-11,17,20-21,24-25,31H,2-5,12-16,18-19H2,1H3.
What are the key properties of 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 531.65 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[6-[3-[3-[2-(oxan-2-yloxy)ethoxy]propoxy]cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 134489351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).