6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

C21H32N6O — CID 126924070

IUPAC6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C21H32N6O/c1-21(2,3)17-10-11-20(28)27(24-17)14-16-8-7-12-25(16)15-19-23-22-18-9-5-4-6-13-26(18)19/h10-11,16H,4-9,12-15H2,1-3H3
InChIKeyDHOYSVMDURMVCW-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.52
Rot. Bonds4

About 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126924070) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID126924070
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C21H32N6O/c1-21(2,3)17-10-11-20(28)27(24-17)14-16-8-7-12-25(16)15-19-23-22-18-9-5-4-6-13-26(18)19/h10-11,16H,4-9,12-15H2,1-3H3
InChIKeyDHOYSVMDURMVCW-UHFFFAOYSA-N
XLogP2.52
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one with MolForge

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Related Compounds

6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924017
6-tert-butyl-2-[[1-(1,3,4-oxadiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924065
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
6-tert-butyl-2-[[1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924010
6-tert-butyl-2-[[1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923955
6-tert-butyl-2-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924053
6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924005
6-tert-butyl-2-[[1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924061
6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924077
6-tert-butyl-2-[[1-[(1-hydroxycyclopentyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924175
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923819
6-tert-butyl-2-[[1-[2-(3-methylimidazol-4-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924089

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126924070) is 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2nnc3n2CCCCC3)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is DHOYSVMDURMVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-21(2,3)17-10-11-20(28)27(24-17)14-16-8-7-12-25(16)15-19-23-22-18-9-5-4-6-13-26(18)19/h10-11,16H,4-9,12-15H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 384.53 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126924070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).