tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate

C27H31N5O2 — CID 172624106

IUPACtert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(N=C(c3ccccc3)c3ccccc3)nn2)C1
InChIInChI=1S/C27H31N5O2/c1-27(2,3)34-26(33)28-22-15-10-18-32(19-22)24-17-16-23(30-31-24)29-25(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,16-17,22H,10,15,18-19H2,1-3H3,(H,28,33)/t22-/m1/s1
InChIKeyHQNNCCZWSUABMB-JOCHJYFZSA-N
MW457.58 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate (PubChem CID 172624106) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate
PubChem CID172624106
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Nametert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(N=C(c3ccccc3)c3ccccc3)nn2)C1
InChIInChI=1S/C27H31N5O2/c1-27(2,3)34-26(33)28-22-15-10-18-32(19-22)24-17-16-23(30-31-24)29-25(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,16-17,22H,10,15,18-19H2,1-3H3,(H,28,33)/t22-/m1/s1
InChIKeyHQNNCCZWSUABMB-JOCHJYFZSA-N
XLogP5.14
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
CID 140648978
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate;molecular hydrogen
CID 145321014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate (CID 172624106) is tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(N=C(c3ccccc3)c3ccccc3)nn2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate?
The InChIKey is HQNNCCZWSUABMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2,3)34-26(33)28-22-15-10-18-32(19-22)24-17-16-23(30-31-24)29-25(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,16-17,22H,10,15,18-19H2,1-3H3,(H,28,33)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate has a molecular weight of 457.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172624106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).