tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride

C20H37ClN4O2 — CID 42643252

IUPACtert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCCN=C2NC1CCCCC1.Cl
InChIInChI=1S/C20H36N4O2.ClH/c1-19(2,3)26-18(25)24-14-10-20(11-15-24)17(21-12-7-13-22-20)23-16-8-5-4-6-9-16;/h16,22H,4-15H2,1-3H3,(H,21,23);1H
InChIKeyOPTKCIXWACUFRX-UHFFFAOYSA-N
MW401.00 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride

tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride (PubChem CID 42643252) has the molecular formula C20H37ClN4O2 and a molecular weight of 401.00 g/mol. Its IUPAC name is tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride
PubChem CID42643252
Molecular FormulaC20H37ClN4O2
Molecular Weight401.00 g/mol
Exact Mass400.26
IUPAC Nametert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCCN=C2NC1CCCCC1.Cl
InChIInChI=1S/C20H36N4O2.ClH/c1-19(2,3)26-18(25)24-14-10-20(11-15-24)17(21-12-7-13-22-20)23-16-8-5-4-6-9-16;/h16,22H,4-15H2,1-3H3,(H,21,23);1H
InChIKeyOPTKCIXWACUFRX-UHFFFAOYSA-N
XLogP3.49
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride with MolForge

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Related Compounds

Tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 23624340
tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66786184
tert-butyl (3R)-3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66786185
Tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate
CID 91459698
Tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride
CID 23624339
Tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate
CID 42643253
Tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379584
Tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379585
Tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379586
Tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379587
Tert-butyl 5-(tert-butylamino)-1,4,8-triazaspiro[5.5]undec-4-ene-8-carboxylate
CID 71695087
tert-butyl 6-[(1-methylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride (CID 42643252) is tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC2(CC1)NCCCN=C2NC1CCCCC1.Cl.
What is the InChIKey of tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride?
The InChIKey is OPTKCIXWACUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.ClH/c1-19(2,3)26-18(25)24-14-10-20(11-15-24)17(21-12-7-13-22-20)23-16-8-5-4-6-9-16;/h16,22H,4-15H2,1-3H3,(H,21,23);1H.
What are the key properties of tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride?
tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride has a molecular weight of 401.00 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride is sourced from PubChem (CID 42643252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).