5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole

C27H27F3N4O2 — CID 134489030

IUPAC5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCNCC5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H27F3N4O2/c1-34-24-6-9-32-15-22(24)21-3-2-16(11-25(21)34)17-10-23(27(28,29)30)26(33-14-17)36-20-12-19(13-20)35-18-4-7-31-8-5-18/h2-3,6,9-11,14-15,18-20,31H,4-5,7-8,12-13H2,1H3
InChIKeyJXLXOYNVLZSQPF-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.49
Rot. Bonds5

About 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole

5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 134489030) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole
PubChem CID134489030
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCNCC5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H27F3N4O2/c1-34-24-6-9-32-15-22(24)21-3-2-16(11-25(21)34)17-10-23(27(28,29)30)26(33-14-17)36-20-12-19(13-20)35-18-4-7-31-8-5-18/h2-3,6,9-11,14-15,18-20,31H,4-5,7-8,12-13H2,1H3
InChIKeyJXLXOYNVLZSQPF-UHFFFAOYSA-N
XLogP5.49
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole (CID 134489030) is 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCNCC5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is JXLXOYNVLZSQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-34-24-6-9-32-15-22(24)21-3-2-16(11-25(21)34)17-10-23(27(28,29)30)26(33-14-17)36-20-12-19(13-20)35-18-4-7-31-8-5-18/h2-3,6,9-11,14-15,18-20,31H,4-5,7-8,12-13H2,1H3.
What are the key properties of 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?
5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 496.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[6-(3-piperidin-4-yloxycyclobutyl)oxy-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 134489030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).