9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane

C27H52N4 — CID 167290933

IUPAC9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane
SMILESCC(CCC(C)(C)N1CC2CC1CN2C(C)C)N1CC2(CCCCN(C(C)(C)C)C2)C1
InChIInChI=1S/C27H52N4/c1-21(2)30-16-24-15-23(30)17-31(24)26(7,8)13-11-22(3)28-18-27(19-28)12-9-10-14-29(20-27)25(4,5)6/h21-24H,9-20H2,1-8H3
InChIKeyVEKBFXQUQZVRKT-UHFFFAOYSA-N
MW432.74 g/mol
LogP4.69
Rot. Bonds6

About 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane

9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane (PubChem CID 167290933) has the molecular formula C27H52N4 and a molecular weight of 432.74 g/mol. Its IUPAC name is 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane.

Molecular Properties

Compound Name9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane
PubChem CID167290933
Molecular FormulaC27H52N4
Molecular Weight432.74 g/mol
Exact Mass432.42
IUPAC Name9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane
SMILESCC(CCC(C)(C)N1CC2CC1CN2C(C)C)N1CC2(CCCCN(C(C)(C)C)C2)C1
InChIInChI=1S/C27H52N4/c1-21(2)30-16-24-15-23(30)17-31(24)26(7,8)13-11-22(3)28-18-27(19-28)12-9-10-14-29(20-27)25(4,5)6/h21-24H,9-20H2,1-8H3
InChIKeyVEKBFXQUQZVRKT-UHFFFAOYSA-N
XLogP4.69
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane?
The IUPAC name of 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane (CID 167290933) is 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane.
What is the SMILES notation for 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane?
The canonical SMILES for 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane is CC(CCC(C)(C)N1CC2CC1CN2C(C)C)N1CC2(CCCCN(C(C)(C)C)C2)C1.
What is the InChIKey of 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane?
The InChIKey is VEKBFXQUQZVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4/c1-21(2)30-16-24-15-23(30)17-31(24)26(7,8)13-11-22(3)28-18-27(19-28)12-9-10-14-29(20-27)25(4,5)6/h21-24H,9-20H2,1-8H3.
What are the key properties of 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane?
9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane has a molecular weight of 432.74 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-[5-methyl-5-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)hexan-2-yl]-2,9-diazaspiro[3.6]decane is sourced from PubChem (CID 167290933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).