tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride

C51H77ClN4O8 — CID 160614534

IUPACtert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride
SMILESCc1cc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)cc(OC2CCC(OC=O)CC2)c1.Cc1cc(CN2CCCC23CCNCC3)cc(OC2CCC(OC=O)CC2)c1.Cl
InChIInChI=1S/C28H42N2O5.C23H34N2O3.ClH/c1-21-16-22(18-25(17-21)34-24-8-6-23(7-9-24)33-20-31)19-30-13-5-10-28(30)11-14-29(15-12-28)26(32)35-27(2,3)4;1-18-13-19(16-25-12-2-7-23(25)8-10-24-11-9-23)15-22(14-18)28-21-5-3-20(4-6-21)27-17-26;/h16-18,20,23-24H,5-15,19H2,1-4H3;13-15,17,20-21,24H,2-12,16H2,1H3;1H
InChIKeyDAXVVQIVMJGGLG-UHFFFAOYSA-N
MW909.65 g/mol
LogP9.22
Rot. Bonds12

About tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride

tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride (PubChem CID 160614534) has the molecular formula C51H77ClN4O8 and a molecular weight of 909.65 g/mol. Its IUPAC name is tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride
PubChem CID160614534
Molecular FormulaC51H77ClN4O8
Molecular Weight909.65 g/mol
Exact Mass908.54
IUPAC Nametert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride
SMILESCc1cc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)cc(OC2CCC(OC=O)CC2)c1.Cc1cc(CN2CCCC23CCNCC3)cc(OC2CCC(OC=O)CC2)c1.Cl
InChIInChI=1S/C28H42N2O5.C23H34N2O3.ClH/c1-21-16-22(18-25(17-21)34-24-8-6-23(7-9-24)33-20-31)19-30-13-5-10-28(30)11-14-29(15-12-28)26(32)35-27(2,3)4;1-18-13-19(16-25-12-2-7-23(25)8-10-24-11-9-23)15-22(14-18)28-21-5-3-20(4-6-21)27-17-26;/h16-18,20,23-24H,5-15,19H2,1-4H3;13-15,17,20-21,24H,2-12,16H2,1H3;1H
InChIKeyDAXVVQIVMJGGLG-UHFFFAOYSA-N
XLogP9.22
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.65
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[[3-[(4-tert-butylpiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate;carbon dioxide;[1-[[3-[(4-methylpiperidin-4-yl)oxymethyl]-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] formate
CID 163651461
(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
CID 164965545
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde
CID 159766350
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-(1-methoxycarbonylcyclopropyl)oxy-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methyl 1-(2-formyl-5-methylphenoxy)cyclopropane-1-carboxylate
CID 164989637
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
CID 157478503
tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
CID 162011189
tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
CID 157276630
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 4-(2-formyl-5-methylphenoxy)butanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-methyl-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157323544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride?
The IUPAC name of tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride (CID 160614534) is tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride.
What is the SMILES notation for tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride?
The canonical SMILES for tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride is Cc1cc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)cc(OC2CCC(OC=O)CC2)c1.Cc1cc(CN2CCCC23CCNCC3)cc(OC2CCC(OC=O)CC2)c1.Cl.
What is the InChIKey of tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride?
The InChIKey is DAXVVQIVMJGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5.C23H34N2O3.ClH/c1-21-16-22(18-25(17-21)34-24-8-6-23(7-9-24)33-20-31)19-30-13-5-10-28(30)11-14-29(15-12-28)26(32)35-27(2,3)4;1-18-13-19(16-25-12-2-7-23(25)8-10-24-11-9-23)15-22(14-18)28-21-5-3-20(4-6-21)27-17-26;/h16-18,20,23-24H,5-15,19H2,1-4H3;13-15,17,20-21,24H,2-12,16H2,1H3;1H.
What are the key properties of tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride?
tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride has a molecular weight of 909.65 g/mol, XLogP of 9.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride is sourced from PubChem (CID 160614534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).