1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane

C31H53N — CID 171439150

IUPAC1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
SMILESCC1CCC(C(C)C)C2(C1)CC(C)(C)N(c1c(C(C)C)cccc1C(C)C)C2C(C)(C)C
InChIInChI=1S/C31H53N/c1-20(2)24-14-13-15-25(21(3)4)27(24)32-28(29(8,9)10)31(19-30(32,11)12)18-23(7)16-17-26(31)22(5)6/h13-15,20-23,26,28H,16-19H2,1-12H3
InChIKeyXFXGULVSWOOXPW-UHFFFAOYSA-N
MW439.77 g/mol
LogP9.42
Rot. Bonds4

About 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane

1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane (PubChem CID 171439150) has the molecular formula C31H53N and a molecular weight of 439.77 g/mol. Its IUPAC name is 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
PubChem CID171439150
Molecular FormulaC31H53N
Molecular Weight439.77 g/mol
Exact Mass439.42
IUPAC Name1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
SMILESCC1CCC(C(C)C)C2(C1)CC(C)(C)N(c1c(C(C)C)cccc1C(C)C)C2C(C)(C)C
InChIInChI=1S/C31H53N/c1-20(2)24-14-13-15-25(21(3)4)27(24)32-28(29(8,9)10)31(19-30(32,11)12)18-23(7)16-17-26(31)22(5)6/h13-15,20-23,26,28H,16-19H2,1-12H3
InChIKeyXFXGULVSWOOXPW-UHFFFAOYSA-N
XLogP9.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane?
The IUPAC name of 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane (CID 171439150) is 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane.
What is the SMILES notation for 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane?
The canonical SMILES for 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane is CC1CCC(C(C)C)C2(C1)CC(C)(C)N(c1c(C(C)C)cccc1C(C)C)C2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane?
The InChIKey is XFXGULVSWOOXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N/c1-20(2)24-14-13-15-25(21(3)4)27(24)32-28(29(8,9)10)31(19-30(32,11)12)18-23(7)16-17-26(31)22(5)6/h13-15,20-23,26,28H,16-19H2,1-12H3.
What are the key properties of 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane?
1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane has a molecular weight of 439.77 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane is sourced from PubChem (CID 171439150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).