5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane

C36H71N5 — CID 167541095

IUPAC5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane
SMILESCC(C)(C)N1CCC(CN2CC3CN(C(C)(C)C)CC3C2)CC1.CC(C)(C)N1CCC2(CC1)CCN(C(C)(C)C)C2
InChIInChI=1S/C20H39N3.C16H32N2/c1-19(2,3)22-9-7-16(8-10-22)11-21-12-17-14-23(20(4,5)6)15-18(17)13-21;1-14(2,3)17-10-7-16(8-11-17)9-12-18(13-16)15(4,5)6/h16-18H,7-15H2,1-6H3;7-13H2,1-6H3
InChIKeyBEWVIWHQXSKBIB-UHFFFAOYSA-N
MW574.00 g/mol
LogP6.53
Rot. Bonds2

About 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane

5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane (PubChem CID 167541095) has the molecular formula C36H71N5 and a molecular weight of 574.00 g/mol. Its IUPAC name is 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane
PubChem CID167541095
Molecular FormulaC36H71N5
Molecular Weight574.00 g/mol
Exact Mass573.57
IUPAC Name5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane
SMILESCC(C)(C)N1CCC(CN2CC3CN(C(C)(C)C)CC3C2)CC1.CC(C)(C)N1CCC2(CC1)CCN(C(C)(C)C)C2
InChIInChI=1S/C20H39N3.C16H32N2/c1-19(2,3)22-9-7-16(8-10-22)11-21-12-17-14-23(20(4,5)6)15-18(17)13-21;1-14(2,3)17-10-7-16(8-11-17)9-12-18(13-16)15(4,5)6/h16-18H,7-15H2,1-6H3;7-13H2,1-6H3
InChIKeyBEWVIWHQXSKBIB-UHFFFAOYSA-N
XLogP6.53
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane (CID 167541095) is 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane is CC(C)(C)N1CCC(CN2CC3CN(C(C)(C)C)CC3C2)CC1.CC(C)(C)N1CCC2(CC1)CCN(C(C)(C)C)C2.
What is the InChIKey of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane?
The InChIKey is BEWVIWHQXSKBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3.C16H32N2/c1-19(2,3)22-9-7-16(8-10-22)11-21-12-17-14-23(20(4,5)6)15-18(17)13-21;1-14(2,3)17-10-7-16(8-11-17)9-12-18(13-16)15(4,5)6/h16-18H,7-15H2,1-6H3;7-13H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane?
5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane has a molecular weight of 574.00 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 167541095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).