tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate

C26H32N4O3 — CID 166151393

IUPACtert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1ccc2cnnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C26H32N4O3/c1-17-8-11-21(23(13-17)32-5)18-9-10-19-15-27-29-24(22(19)14-18)28-20-7-6-12-30(16-20)25(31)33-26(2,3)4/h8-11,13-15,20H,6-7,12,16H2,1-5H3,(H,28,29)/t20-/m1/s1
InChIKeyVHRWHQZYGOVHMF-HXUWFJFHSA-N
MW448.57 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 166151393) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
PubChem CID166151393
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Nametert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1ccc2cnnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C26H32N4O3/c1-17-8-11-21(23(13-17)32-5)18-9-10-19-15-27-29-24(22(19)14-18)28-20-7-6-12-30(16-20)25(31)33-26(2,3)4/h8-11,13-15,20H,6-7,12,16H2,1-5H3,(H,28,29)/t20-/m1/s1
InChIKeyVHRWHQZYGOVHMF-HXUWFJFHSA-N
XLogP5.43
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
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-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 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
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-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899
tert-butyl (3R)-3-[[4-(2-methoxy-6-methyl-3-pyridinyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151464
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate (CID 166151393) is tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate is COc1cc(C)ccc1-c1ccc2cnnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2c1.
What is the InChIKey of tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is VHRWHQZYGOVHMF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-8-11-21(23(13-17)32-5)18-9-10-19-15-27-29-24(22(19)14-18)28-20-7-6-12-30(16-20)25(31)33-26(2,3)4/h8-11,13-15,20H,6-7,12,16H2,1-5H3,(H,28,29)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166151393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).