tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate

C25H29BrN4O3 — CID 175387977

IUPACtert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(Br)ccc1-c1nnc(NC2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc12
InChIInChI=1S/C25H29BrN4O3/c1-25(2,3)33-24(31)30-13-7-8-17(15-30)27-23-19-10-6-5-9-18(19)22(28-29-23)20-12-11-16(26)14-21(20)32-4/h5-6,9-12,14,17H,7-8,13,15H2,1-4H3,(H,27,29)
InChIKeyYYOMPIRVIXVATN-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 175387977) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
PubChem CID175387977
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Nametert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(Br)ccc1-c1nnc(NC2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc12
InChIInChI=1S/C25H29BrN4O3/c1-25(2,3)33-24(31)30-13-7-8-17(15-30)27-23-19-10-6-5-9-18(19)22(28-29-23)20-12-11-16(26)14-21(20)32-4/h5-6,9-12,14,17H,7-8,13,15H2,1-4H3,(H,27,29)
InChIKeyYYOMPIRVIXVATN-UHFFFAOYSA-N
XLogP5.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[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-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
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
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
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 (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate (CID 175387977) is tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate is COc1cc(Br)ccc1-c1nnc(NC2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc12.
What is the InChIKey of tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is YYOMPIRVIXVATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-25(2,3)33-24(31)30-13-7-8-17(15-30)27-23-19-10-6-5-9-18(19)22(28-29-23)20-12-11-16(26)14-21(20)32-4/h5-6,9-12,14,17H,7-8,13,15H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 513.44 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175387977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).