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

C63H131N7 — CID 157403411

IUPAC2,5-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
SMILESCC(C)CC1CCN(CC(C)C)C1.CC(C)CC1CCN(CC(C)C)CC1.CC(C)CC1CCN(CC(C)C)CC1.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CCN(CC(C)C)CC1
InChIInChI=1S/C13H26N2.2C13H27N.C12H26N2.C12H25N/c1-10(2)6-14-8-13-5-12(14)9-15(13)7-11(3)4;3*1-11(2)9-13-5-7-14(8-6-13)10-12(3)4;1-10(2)7-12-5-6-13(9-12)8-11(3)4/h10-13H,5-9H2,1-4H3;2*11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;10-12H,5-9H2,1-4H3
InChIKeyBNLABOZPHVQFFV-UHFFFAOYSA-N
MW986.79 g/mol
LogP13.78
Rot. Bonds20

About 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

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 (PubChem CID 157403411) has the molecular formula C63H131N7 and a molecular weight of 986.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID157403411
Molecular FormulaC63H131N7
Molecular Weight986.79 g/mol
Exact Mass986.05
IUPAC Name2,5-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
SMILESCC(C)CC1CCN(CC(C)C)C1.CC(C)CC1CCN(CC(C)C)CC1.CC(C)CC1CCN(CC(C)C)CC1.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CCN(CC(C)C)CC1
InChIInChI=1S/C13H26N2.2C13H27N.C12H26N2.C12H25N/c1-10(2)6-14-8-13-5-12(14)9-15(13)7-11(3)4;3*1-11(2)9-13-5-7-14(8-6-13)10-12(3)4;1-10(2)7-12-5-6-13(9-12)8-11(3)4/h10-13H,5-9H2,1-4H3;2*11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;10-12H,5-9H2,1-4H3
InChIKeyBNLABOZPHVQFFV-UHFFFAOYSA-N
XLogP13.78
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.79
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-Methyl-2-(piperidin-1-ylmethyl)piperidine;1-[(1-methylpyrrolidin-2-yl)methyl]piperidine;1-methyl-2-(pyrrolidin-1-ylmethyl)piperidine
CID 143456779
1,3-Bis(2-methylpropyl)cyclopentane;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)
CID 157108199
(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
N,3-dimethyl-N-propan-2-ylbutan-1-amine;1,3-di(propan-2-yl)piperidine;1,4-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 157247493
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 157442108
1-Ethyl-4-methylpiperazine;tris(1-ethyl-4-methylpiperidine);bis(1-ethyl-3-methylpyrrolidine);1-ethylpiperidine;1-ethylpyrrolidine
CID 157530982
1,3-di(propan-2-yl)piperidine;tris(1,4-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 157814797
bis(N,3-dimethyl-N-propan-2-ylbutan-1-amine);1,3-di(propan-2-yl)piperidine;1,4-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 158122348
5-Tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;9-tert-butyl-2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecane;2,8-ditert-butyl-2,8-diazaspiro[4.5]decane
CID 158557752
2-Tert-butyl-9-ethyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-methyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-propan-2-yl-2,9-diazaspiro[4.5]decane
CID 158650622
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 158680282
2-Tert-butyl-9-ethyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-methyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-propan-2-yl-2,9-diazaspiro[4.5]decane;methane
CID 158900420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1CCN(CC(C)C)C1.CC(C)CC1CCN(CC(C)C)CC1.CC(C)CC1CCN(CC(C)C)CC1.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CCN(CC(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is BNLABOZPHVQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.2C13H27N.C12H26N2.C12H25N/c1-10(2)6-14-8-13-5-12(14)9-15(13)7-11(3)4;3*1-11(2)9-13-5-7-14(8-6-13)10-12(3)4;1-10(2)7-12-5-6-13(9-12)8-11(3)4/h10-13H,5-9H2,1-4H3;2*11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;10-12H,5-9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 986.79 g/mol, XLogP of 13.78, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157403411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).