tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate

C25H31N5O3 — CID 166151316

IUPACtert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnccc12
InChIInChI=1S/C25H31N5O3/c1-16-8-9-19(21(13-16)32-5)22-18-10-11-26-14-20(18)23(29-28-22)27-17-7-6-12-30(15-17)24(31)33-25(2,3)4/h8-11,13-14,17H,6-7,12,15H2,1-5H3,(H,27,29)/t17-/m1/s1
InChIKeyIJQQZKBXJPTSOE-QGZVFWFLSA-N
MW449.56 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 166151316) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
PubChem CID166151316
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnccc12
InChIInChI=1S/C25H31N5O3/c1-16-8-9-19(21(13-16)32-5)22-18-10-11-26-14-20(18)23(29-28-22)27-17-7-6-12-30(15-17)24(31)33-25(2,3)4/h8-11,13-14,17H,6-7,12,15H2,1-5H3,(H,27,29)/t17-/m1/s1
InChIKeyIJQQZKBXJPTSOE-QGZVFWFLSA-N
XLogP4.82
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[1-(4-bromo-2-methoxyphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151271
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151367
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 171852329
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
tert-butyl (3R)-3-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
tert-butyl (3R)-3-[[4-(2-methoxy-6-methyl-3-pyridinyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151464
1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171553774
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate (CID 166151316) is tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate is COc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnccc12.
What is the InChIKey of tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is IJQQZKBXJPTSOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-8-9-19(21(13-16)32-5)22-18-10-11-26-14-20(18)23(29-28-22)27-17-7-6-12-30(15-17)24(31)33-25(2,3)4/h8-11,13-14,17H,6-7,12,15H2,1-5H3,(H,27,29)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166151316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).