(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane

C26H52N4 — CID 158476887

IUPAC(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC2(CC1)CCN(C(C)C)CC2.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C15H30N2.C11H22N2/c1-13(2)16-9-5-15(6-10-16)7-11-17(12-8-15)14(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h13-14H,5-12H2,1-4H3;8-11H,5-7H2,1-4H3/t;10-,11-/m.0/s1
InChIKeyHHAYSFZEVURNQN-JTAMHEGASA-N
MW420.73 g/mol
LogP4.54
Rot. Bonds4

About (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane

(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane (PubChem CID 158476887) has the molecular formula C26H52N4 and a molecular weight of 420.73 g/mol. Its IUPAC name is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane
PubChem CID158476887
Molecular FormulaC26H52N4
Molecular Weight420.73 g/mol
Exact Mass420.42
IUPAC Name(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC2(CC1)CCN(C(C)C)CC2.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C15H30N2.C11H22N2/c1-13(2)16-9-5-15(6-10-16)7-11-17(12-8-15)14(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h13-14H,5-12H2,1-4H3;8-11H,5-7H2,1-4H3/t;10-,11-/m.0/s1
InChIKeyHHAYSFZEVURNQN-JTAMHEGASA-N
XLogP4.54
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane with MolForge

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Related Compounds

2-methyl-8-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,8-diazaspiro[4.5]decane
CID 171359115
2-[2-(4-Methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 123807053
(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 135165025
(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 135165031
6-(4-Methylpiperidin-1-yl)-3-[2-[1-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-3-yl]ethyl]-3-azabicyclo[3.1.0]hexane
CID 144962420
(1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 146548381
(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
CID 146549043
(1R,4R)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 146549047
2-[(1-Ethylpiperidin-4-yl)methyl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 155184450
9-(1-Methylpyrrolidin-3-yl)-3-propan-2-yl-3,9-diazaspiro[5.5]undecane
CID 155219366
8-Propan-2-yl-2-[5-(8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl)hexan-2-yl]-2,8-diazaspiro[4.5]decane
CID 155277857
8-Methyl-2-[(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1-propan-2-yl-1,8-diazaspiro[4.5]decane
CID 155397714

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane (CID 158476887) is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane is CC(C)N1CCC2(CC1)CCN(C(C)C)CC2.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.
What is the InChIKey of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is HHAYSFZEVURNQN-JTAMHEGASA-N. The full InChI is InChI=1S/C15H30N2.C11H22N2/c1-13(2)16-9-5-15(6-10-16)7-11-17(12-8-15)14(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h13-14H,5-12H2,1-4H3;8-11H,5-7H2,1-4H3/t;10-,11-/m.0/s1.
What are the key properties of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane?
(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 420.73 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,9-di(propan-2-yl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 158476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).