1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

C27H37N5O3 — CID 140561155

IUPAC1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(C3CCC3)cc(C(C)(C)C)c2OC)nc2ccc(OC(CC)CC)nn12
InChIInChI=1S/C27H37N5O3/c1-7-19(8-2)35-24-13-12-23-29-31(26(28)32(23)30-24)16-22(33)20-14-18(17-10-9-11-17)15-21(25(20)34-6)27(3,4)5/h12-15,17,19,28H,7-11,16H2,1-6H3/b28-26+
InChIKeyQOEBTDLBTWOWDY-BYCLXTJYSA-N
MW479.63 g/mol
LogP5.03
Rot. Bonds9

About 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (PubChem CID 140561155) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
PubChem CID140561155
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(C3CCC3)cc(C(C)(C)C)c2OC)nc2ccc(OC(CC)CC)nn12
InChIInChI=1S/C27H37N5O3/c1-7-19(8-2)35-24-13-12-23-29-31(26(28)32(23)30-24)16-22(33)20-14-18(17-10-9-11-17)15-21(25(20)34-6)27(3,4)5/h12-15,17,19,28H,7-11,16H2,1-6H3/b28-26+
InChIKeyQOEBTDLBTWOWDY-BYCLXTJYSA-N
XLogP5.03
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (CID 140561155) is 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is [H]/N=c1\n(CC(=O)c2cc(C3CCC3)cc(C(C)(C)C)c2OC)nc2ccc(OC(CC)CC)nn12.
What is the InChIKey of 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The InChIKey is QOEBTDLBTWOWDY-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-7-19(8-2)35-24-13-12-23-29-31(26(28)32(23)30-24)16-22(33)20-14-18(17-10-9-11-17)15-21(25(20)34-6)27(3,4)5/h12-15,17,19,28H,7-11,16H2,1-6H3/b28-26+.
What are the key properties of 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone has a molecular weight of 479.63 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-cyclobutyl-2-methoxyphenyl)-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is sourced from PubChem (CID 140561155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).