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

C29H36N4O3 — CID 166151209

IUPACtert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)ccc12
InChIInChI=1S/C29H36N4O3/c1-18-8-12-23(25(15-18)35-5)26-22-13-11-20(19-9-10-19)16-24(22)27(32-31-26)30-21-7-6-14-33(17-21)28(34)36-29(2,3)4/h8,11-13,15-16,19,21H,6-7,9-10,14,17H2,1-5H3,(H,30,32)/t21-/m1/s1
InChIKeyFUEFLIXGDGYWNR-OAQYLSRUSA-N
MW488.63 g/mol
LogP6.30
Rot. Bonds5

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

tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 166151209) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
PubChem CID166151209
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nametert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)ccc12
InChIInChI=1S/C29H36N4O3/c1-18-8-12-23(25(15-18)35-5)26-22-13-11-20(19-9-10-19)16-24(22)27(32-31-26)30-21-7-6-14-33(17-21)28(34)36-29(2,3)4/h8,11-13,15-16,19,21H,6-7,9-10,14,17H2,1-5H3,(H,30,32)/t21-/m1/s1
InChIKeyFUEFLIXGDGYWNR-OAQYLSRUSA-N
XLogP6.30
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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)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-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
tert-butyl (3R)-3-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899
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-(2-methoxy-6-methyl-3-pyridinyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151464
2-[6-cyclopropyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
CID 175368068
2-[6-cyclopropyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
CID 166151402
5-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate (CID 166151209) is tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate is COc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)ccc12.
What is the InChIKey of tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is FUEFLIXGDGYWNR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-18-8-12-23(25(15-18)35-5)26-22-13-11-20(19-9-10-19)16-24(22)27(32-31-26)30-21-7-6-14-33(17-21)28(34)36-29(2,3)4/h8,11-13,15-16,19,21H,6-7,9-10,14,17H2,1-5H3,(H,30,32)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 6.30, 5 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-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166151209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).