tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate

C31H42N4O4 — CID 67372042

IUPACtert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate
SMILESCCCCc1nnc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(OC2CCCCC2)c(C#N)c1
InChIInChI=1S/C31H42N4O4/c1-5-6-12-27-26(22-13-14-28(23(19-22)21-32)37-24-10-8-7-9-11-24)20-29(34-33-27)38-25-15-17-35(18-16-25)30(36)39-31(2,3)4/h13-14,19-20,24-25H,5-12,15-18H2,1-4H3
InChIKeyBIVHCTCMYGFTDN-UHFFFAOYSA-N
MW534.70 g/mol
LogP6.85
Rot. Bonds8

About tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate (PubChem CID 67372042) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate
PubChem CID67372042
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Nametert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate
SMILESCCCCc1nnc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(OC2CCCCC2)c(C#N)c1
InChIInChI=1S/C31H42N4O4/c1-5-6-12-27-26(22-13-14-28(23(19-22)21-32)37-24-10-8-7-9-11-24)20-29(34-33-27)38-25-15-17-35(18-16-25)30(36)39-31(2,3)4/h13-14,19-20,24-25H,5-12,15-18H2,1-4H3
InChIKeyBIVHCTCMYGFTDN-UHFFFAOYSA-N
XLogP6.85
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-butyl-5-[4-cyclohexyloxy-3-(1,3-oxazol-2-yl)phenyl]pyridazin-3-yl]oxypiperidine-1-carboxylate
CID 67372546
tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657787
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133
tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
CID 118980015
tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate
CID 90020796
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate (CID 67372042) is tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate is CCCCc1nnc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(OC2CCCCC2)c(C#N)c1.
What is the InChIKey of tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is BIVHCTCMYGFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-5-6-12-27-26(22-13-14-28(23(19-22)21-32)37-24-10-8-7-9-11-24)20-29(34-33-27)38-25-15-17-35(18-16-25)30(36)39-31(2,3)4/h13-14,19-20,24-25H,5-12,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-butyl-5-(3-cyano-4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67372042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).