tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H27N3O3 — CID 176913239

IUPACtert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-14-13-18(25)22-23-19(14)17-7-5-15(6-8-17)16-9-11-24(12-10-16)20(26)27-21(2,3)4/h5-9,14H,10-13H2,1-4H3,(H,22,25)/t14-/m1/s1
InChIKeyGZKKMWGZGBRXCQ-CQSZACIVSA-N
MW369.47 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176913239) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176913239
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-14-13-18(25)22-23-19(14)17-7-5-15(6-8-17)16-9-11-24(12-10-16)20(26)27-21(2,3)4/h5-9,14H,10-13H2,1-4H3,(H,22,25)/t14-/m1/s1
InChIKeyGZKKMWGZGBRXCQ-CQSZACIVSA-N
XLogP3.57
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[4-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58618702
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
CID 90054142
CID 90054142
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155056800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176913239) is tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CC(=O)NN=C1c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GZKKMWGZGBRXCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-13-18(25)22-23-19(14)17-7-5-15(6-8-17)16-9-11-24(12-10-16)20(26)27-21(2,3)4/h5-9,14H,10-13H2,1-4H3,(H,22,25)/t14-/m1/s1.
What are the key properties of tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176913239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).