(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine

C43H91N7 — CID 161174106

IUPAC(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine
SMILESCC(C)C1CCN(C(C)C)CC1.CC(C)N1CCCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C11H22N2.C11H24N2.C11H23N.C10H22N2/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-10(2)12-6-5-7-13(9-8-12)11(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4/h8-11H,5-7H2,1-4H3;10-11H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3/t10-,11-;;;/m0.../s1
InChIKeyURONJLUKZCXQOV-YNTUAPIPSA-N
MW706.25 g/mol
LogP7.56
Rot. Bonds8

About (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine

(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine (PubChem CID 161174106) has the molecular formula C43H91N7 and a molecular weight of 706.25 g/mol. Its IUPAC name is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine.

Molecular Properties

Compound Name(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine
PubChem CID161174106
Molecular FormulaC43H91N7
Molecular Weight706.25 g/mol
Exact Mass705.73
IUPAC Name(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine
SMILESCC(C)C1CCN(C(C)C)CC1.CC(C)N1CCCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C11H22N2.C11H24N2.C11H23N.C10H22N2/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-10(2)12-6-5-7-13(9-8-12)11(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4/h8-11H,5-7H2,1-4H3;10-11H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3/t10-,11-;;;/m0.../s1
InChIKeyURONJLUKZCXQOV-YNTUAPIPSA-N
XLogP7.56
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.25
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine?
The IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine (CID 161174106) is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine.
What is the SMILES notation for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine?
The canonical SMILES for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine is CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.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;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine?
The InChIKey is URONJLUKZCXQOV-YNTUAPIPSA-N. The full InChI is InChI=1S/C11H22N2.C11H24N2.C11H23N.C10H22N2/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-10(2)12-6-5-7-13(9-8-12)11(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4/h8-11H,5-7H2,1-4H3;10-11H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3/t10-,11-;;;/m0.../s1.
What are the key properties of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine?
(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine has a molecular weight of 706.25 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine is sourced from PubChem (CID 161174106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).