6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one

C23H33N5O — CID 126862576

IUPAC6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3ncnc4c3CCCCC4)CC2)n1
InChIInChI=1S/C23H33N5O/c1-23(2,3)20-9-10-21(29)28(26-20)15-17-11-13-27(14-12-17)22-18-7-5-4-6-8-19(18)24-16-25-22/h9-10,16-17H,4-8,11-15H2,1-3H3
InChIKeyJTHKTBDYOCGVLB-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.52
Rot. Bonds3

About 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862576) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862576
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3ncnc4c3CCCCC4)CC2)n1
InChIInChI=1S/C23H33N5O/c1-23(2,3)20-9-10-21(29)28(26-20)15-17-11-13-27(14-12-17)22-18-7-5-4-6-8-19(18)24-16-25-22/h9-10,16-17H,4-8,11-15H2,1-3H3
InChIKeyJTHKTBDYOCGVLB-UHFFFAOYSA-N
XLogP3.52
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one with MolForge

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Related Compounds

6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927995
6-methyl-2-[[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864179
2-[[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126865042
6-tert-butyl-2-[[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927984
2-[[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864167
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
3-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
CID 126862595
4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 80669482
6-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126862381
6-tert-butyl-2-[[1-(6-methyl-5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862656
6-pyridin-3-yl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126929525
6-tert-butyl-2-[[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862625

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862576) is 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3ncnc4c3CCCCC4)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is JTHKTBDYOCGVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-23(2,3)20-9-10-21(29)28(26-20)15-17-11-13-27(14-12-17)22-18-7-5-4-6-8-19(18)24-16-25-22/h9-10,16-17H,4-8,11-15H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 395.55 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).