cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen

C22H36N2O5 — CID 143504608

IUPACcyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen
SMILESO=C(CCCCCCNC(=O)N1CCC2(CC1)OCCO2)OCC1=CCCC=C1.[H][H]
InChIInChI=1S/C22H34N2O5.H2/c25-20(27-18-19-8-4-3-5-9-19)10-6-1-2-7-13-23-21(26)24-14-11-22(12-15-24)28-16-17-29-22;/h4,8-9H,1-3,5-7,10-18H2,(H,23,26);1H
InChIKeyMKUOOLMKMRVZLZ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.55
Rot. Bonds9

About cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen

cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen (PubChem CID 143504608) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen
PubChem CID143504608
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen
SMILESO=C(CCCCCCNC(=O)N1CCC2(CC1)OCCO2)OCC1=CCCC=C1.[H][H]
InChIInChI=1S/C22H34N2O5.H2/c25-20(27-18-19-8-4-3-5-9-19)10-6-1-2-7-13-23-21(26)24-14-11-22(12-15-24)28-16-17-29-22;/h4,8-9H,1-3,5-7,10-18H2,(H,23,26);1H
InChIKeyMKUOOLMKMRVZLZ-UHFFFAOYSA-N
XLogP3.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen
CID 143504622
N-(3-methylbutyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 110299714
N-[2-(4-ethoxyphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112973164
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112975652
N-[2-(2,4,5-trimethylphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112974447
7-[(4,4-dimethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 62931364
N-benzyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3729330
N-[(3R)-3-phenylbutyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 94816549
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
methyl 6-(azepane-1-carbonylamino)hexanoate
CID 113224252
ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3459096
N-(4-acetamidophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989746

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen (CID 143504608) is cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen is O=C(CCCCCCNC(=O)N1CCC2(CC1)OCCO2)OCC1=CCCC=C1.[H][H].
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen?
The InChIKey is MKUOOLMKMRVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5.H2/c25-20(27-18-19-8-4-3-5-9-19)10-6-1-2-7-13-23-21(26)24-14-11-22(12-15-24)28-16-17-29-22;/h4,8-9H,1-3,5-7,10-18H2,(H,23,26);1H.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen?
cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen has a molecular weight of 408.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen is sourced from PubChem (CID 143504608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).