(1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane

C23H42N6 — CID 141422658

IUPAC(1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCCC1(C23CNC(CN2)C3)NCC2CC[C@@]1(C13CN[C@H](CN1)C3)N2
InChIInChI=1S/C23H42N6/c1-2-3-4-5-6-8-22(20-10-18(13-26-20)24-15-20)23(9-7-17(29-23)12-28-22)21-11-19(14-27-21)25-16-21/h17-19,24-29H,2-16H2,1H3/t17?,18?,19-,20?,21?,22?,23-/m0/s1
InChIKeyRPNLKTAZRMUPNB-IUYZXMIQSA-N
MW402.63 g/mol
LogP0.59
Rot. Bonds8

About (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane

(1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 141422658) has the molecular formula C23H42N6 and a molecular weight of 402.63 g/mol. Its IUPAC name is (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID141422658
Molecular FormulaC23H42N6
Molecular Weight402.63 g/mol
Exact Mass402.35
IUPAC Name(1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCCC1(C23CNC(CN2)C3)NCC2CC[C@@]1(C13CN[C@H](CN1)C3)N2
InChIInChI=1S/C23H42N6/c1-2-3-4-5-6-8-22(20-10-18(13-26-20)24-15-20)23(9-7-17(29-23)12-28-22)21-11-19(14-27-21)25-16-21/h17-19,24-29H,2-16H2,1H3/t17?,18?,19-,20?,21?,22?,23-/m0/s1
InChIKeyRPNLKTAZRMUPNB-IUYZXMIQSA-N
XLogP0.59
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

1-tert-butyl-1-(3,3-dimethylbutyl)azepan-1-ium;tert-butyl-(3,3-dimethylbutyl)-diethylazanium;1-tert-butyl-1-(3,3-dimethylbutyl)piperidin-1-ium;1-tert-butyl-1-(3,3-dimethylbutyl)pyrrolidin-1-ium;N-tert-butyl-5,5-dimethylhexan-1-amine;N-tert-butyl-4,4-dimethylpentan-1-amine;tert-butyl-(4,4-dimethylpentyl)-dimethylazanium;1-tert-butyl-2-(2,2-dimethylpropyl)-1-methylpyrrolidin-1-ium;1-tert-butyl-3-(2,2-dimethylpropyl)-1-methylpyrrolidin-1-ium;1-tert-butyl-2-(2,2-dimethylpropyl)pyrrolidine;1-tert-butyl-3-(2,2-dimethylpropyl)pyrrolidine;1-tert-butyl-1-propylpiperidin-1-ium;3,3-dimethylbutyl-dimethyl-propan-2-ylazanium;2-[3,3-dimethylbutyl(methyl)amino]ethyl-dimethyl-propan-2-ylazanium;3,3-dimethylbutyl-tri(propan-2-yl)azanium;5,5-dimethylhexyl-dimethyl-propan-2-ylazanium;3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 161663315
1-(cyclohexylmethyl)-4-(3-methylbutyl)piperazine;2-(3-methylbutyl)pyrrolidine;1-(3-methylbutyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine;2-methylheptane;2-methylhexane;1-methyl-4-(3-methylbutyl)piperazine;2-methyl-1-(3-methylbutyl)pyrrolidine;3-methyl-1-(3-methylbutyl)pyrrolidine;2-methyloctane;1-(4-methylpentyl)piperazine;1-(4-methylpentyl)pyrrolidine;N,N,5-trimethylhexan-1-amine
CID 167627295

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane (CID 141422658) is (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane is CCCCCCCC1(C23CNC(CN2)C3)NCC2CC[C@@]1(C13CN[C@H](CN1)C3)N2.
What is the InChIKey of (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is RPNLKTAZRMUPNB-IUYZXMIQSA-N. The full InChI is InChI=1S/C23H42N6/c1-2-3-4-5-6-8-22(20-10-18(13-26-20)24-15-20)23(9-7-17(29-23)12-28-22)21-11-19(14-27-21)25-16-21/h17-19,24-29H,2-16H2,1H3/t17?,18?,19-,20?,21?,22?,23-/m0/s1.
What are the key properties of (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane?
(1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 402.63 g/mol, XLogP of 0.59, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-1-[(4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]-2-heptyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 141422658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).