tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate

C33H49N3O6 — CID 86657787

IUPACtert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCCCCc1nnc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OCOC)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C33H49N3O6/c1-6-7-13-29-28(24-14-16-27(17-15-24)41-26-11-9-8-10-12-26)20-31(35-34-29)39-22-25-18-19-36(21-30(25)40-23-38-5)32(37)42-33(2,3)4/h14-17,20,25-26,30H,6-13,18-19,21-23H2,1-5H3/t25-,30-/m1/s1
InChIKeyJWNLYNBVLQMWIY-FYBSXPHGSA-N
MW583.77 g/mol
LogP6.82
Rot. Bonds12

About tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate (PubChem CID 86657787) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate
PubChem CID86657787
Molecular FormulaC33H49N3O6
Molecular Weight583.77 g/mol
Exact Mass583.36
IUPAC Nametert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCCCCc1nnc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OCOC)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C33H49N3O6/c1-6-7-13-29-28(24-14-16-27(17-15-24)41-26-11-9-8-10-12-26)20-31(35-34-29)39-22-25-18-19-36(21-30(25)40-23-38-5)32(37)42-33(2,3)4/h14-17,20,25-26,30H,6-13,18-19,21-23H2,1-5H3/t25-,30-/m1/s1
InChIKeyJWNLYNBVLQMWIY-FYBSXPHGSA-N
XLogP6.82
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[[(3R,4S)-3-methoxypiperidin-4-yl]methoxy]pyridazine
CID 67375121
tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate
CID 67372042
(3S,4R)-3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]piperidin-4-ol
CID 86657806
tert-butyl 4-[6-butyl-5-[4-cyclohexyloxy-3-(1,3-oxazol-2-yl)phenyl]pyridazin-3-yl]oxypiperidine-1-carboxylate
CID 67372546
bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
CID 173066713
(3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride
CID 67387313
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide
CID 58438430
6-butyl-5-(4-cyclohexyloxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide
CID 58438360
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-methoxy-1-methylpiperidin-4-yl)methyl]pyridazine-3-carboxamide;dihydrochloride
CID 67374483
[2-(azidomethyl)morpholin-4-yl]-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]methanone
CID 123965555
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 163208525

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate (CID 86657787) is tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate is CCCCc1nnc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OCOC)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The InChIKey is JWNLYNBVLQMWIY-FYBSXPHGSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-6-7-13-29-28(24-14-16-27(17-15-24)41-26-11-9-8-10-12-26)20-31(35-34-29)39-22-25-18-19-36(21-30(25)40-23-38-5)32(37)42-33(2,3)4/h14-17,20,25-26,30H,6-13,18-19,21-23H2,1-5H3/t25-,30-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate has a molecular weight of 583.77 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86657787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).