(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine

C53H110N6 — CID 159989137

IUPAC(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)[C@@H]1CCN(C(C)C)C1.CC(C)[C@H]1CCN(C(C)C)C1
InChIInChI=1S/C11H22N2.2C11H23N.2C10H21N/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(7-10)9(3)4/h8-11H,5-7H2,1-4H3;2*9-11H,5-8H2,1-4H3;2*8-10H,5-7H2,1-4H3/t10-,11-;;;2*10-/m0..10/s1
InChIKeyOGSLYEKHENWICI-WIRBHLGZSA-N
MW831.50 g/mol
LogP11.83
Rot. Bonds10

About (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine

(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine (PubChem CID 159989137) has the molecular formula C53H110N6 and a molecular weight of 831.50 g/mol. Its IUPAC name is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
PubChem CID159989137
Molecular FormulaC53H110N6
Molecular Weight831.50 g/mol
Exact Mass830.88
IUPAC Name(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)[C@@H]1CCN(C(C)C)C1.CC(C)[C@H]1CCN(C(C)C)C1
InChIInChI=1S/C11H22N2.2C11H23N.2C10H21N/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(7-10)9(3)4/h8-11H,5-7H2,1-4H3;2*9-11H,5-8H2,1-4H3;2*8-10H,5-7H2,1-4H3/t10-,11-;;;2*10-/m0..10/s1
InChIKeyOGSLYEKHENWICI-WIRBHLGZSA-N
XLogP11.83
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.50
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R)-2-tert-butyl-5-[3-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dimethylbutan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 135278841
(1S,4S)-2-tert-butyl-5-[4-[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 135279010
(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
CID 157229262
2,5-Bis(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;1,4-bis(2-methylpropyl)piperazine;bis(1,4-bis(2-methylpropyl)piperidine);1,3-bis(2-methylpropyl)pyrrolidine
CID 157403411
2-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine;2-tert-butyl-1-methylpyrrolidine;3-tert-butyl-1-methylpyrrolidine;(2R)-1,2-dimethylpyrrolidine;(2S)-1,2-dimethylpyrrolidine;ethane
CID 158594450
2,5-Di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane
CID 159687749
2,5-Di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane
CID 160030962
N,N-dimethylpropan-2-amine;bis(1-methyl-2-propan-2-ylpyrrolidine);3-propan-2-yl-1-azabicyclo[2.2.2]octane;1-propan-2-ylpyrrolidine
CID 160436147
2,5-Di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;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;bis(1,4-di(propan-2-yl)piperidine)
CID 160904602
(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
1,3-di(propan-2-yl)piperidine;(3R)-1,3-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
CID 161244900
Bis(1-methyl-2-propan-2-ylpyrrolidine);3-propan-2-yl-1-azabicyclo[2.2.2]octane;1-propan-2-ylpyrrolidine
CID 161515284

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?
The IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine (CID 159989137) is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?
The canonical SMILES for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine is CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)[C@@H]1CCN(C(C)C)C1.CC(C)[C@H]1CCN(C(C)C)C1.
What is the InChIKey of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?
The InChIKey is OGSLYEKHENWICI-WIRBHLGZSA-N. The full InChI is InChI=1S/C11H22N2.2C11H23N.2C10H21N/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(7-10)9(3)4/h8-11H,5-7H2,1-4H3;2*9-11H,5-8H2,1-4H3;2*8-10H,5-7H2,1-4H3/t10-,11-;;;2*10-/m0..10/s1.
What are the key properties of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?
(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine has a molecular weight of 831.50 g/mol, XLogP of 11.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 159989137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).