1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane

C47H103N5 — CID 167580657

IUPAC1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane
SMILESC1CC2CCN(C1)CC2.C1CN2CCC1C2.C1CN2CCC1CC2.CCC.CCC.CCC.CCC.CCC.CN1CCCC1.CN1CCCCC1
InChIInChI=1S/C8H15N.C7H13N.C6H11N.C6H13N.C5H11N.5C3H8/c1-2-8-3-6-9(5-1)7-4-8;1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-7;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;5*1-3-2/h8H,1-7H2;7H,1-6H2;6H,1-5H2;2-6H2,1H3;2-5H2,1H3;5*3H2,1-2H3
InChIKeyHDDZAOQAHUGCJW-UHFFFAOYSA-N
MW738.38 g/mol
LogP12.20
Rot. Bonds

About 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane

1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane (PubChem CID 167580657) has the molecular formula C47H103N5 and a molecular weight of 738.38 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane
PubChem CID167580657
Molecular FormulaC47H103N5
Molecular Weight738.38 g/mol
Exact Mass737.82
IUPAC Name1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane
SMILESC1CC2CCN(C1)CC2.C1CN2CCC1C2.C1CN2CCC1CC2.CCC.CCC.CCC.CCC.CCC.CN1CCCC1.CN1CCCCC1
InChIInChI=1S/C8H15N.C7H13N.C6H11N.C6H13N.C5H11N.5C3H8/c1-2-8-3-6-9(5-1)7-4-8;1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-7;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;5*1-3-2/h8H,1-7H2;7H,1-6H2;6H,1-5H2;2-6H2,1H3;2-5H2,1H3;5*3H2,1-2H3
InChIKeyHDDZAOQAHUGCJW-UHFFFAOYSA-N
XLogP12.20
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.38
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane with MolForge

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Related Compounds

methane;(3R,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;(3S,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;3-(2-methylpropyl)-1-azabicyclo[3.2.2]nonane;3-(2-methylpropyl)-1-azabicyclo[2.2.2]octane;(3R,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(3S,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(3S,5R)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6S)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6R)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane
CID 157496758
Carbanide;10,12-dimethyl-6-azoniaspiro[5.6]dodecane;11,12-dimethyl-6-azoniaspiro[5.6]dodecane;6,7,8,9,10,11-hexamethyl-5-azoniaspiro[4.6]undecane;7-methyl-6-azoniaspiro[5.6]dodecane;10-methyl-6-azoniaspiro[5.6]dodecane;11-methyl-6-azoniaspiro[5.6]dodecane;6,7,9,10,11-pentamethyl-5-azoniaspiro[4.6]undecane
CID 157710910
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
(3R,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;(3S,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;3-(2-methylpropyl)-1-azabicyclo[3.2.2]nonane;3-(2-methylpropyl)-1-azabicyclo[2.2.2]octane;(3R,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(3S,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(3S,5R)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6S)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6R)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane
CID 158712910
(3R,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;(4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;3-(2-methylpropyl)-1-azabicyclo[3.2.2]nonane;3-(2-methylpropyl)-1-azabicyclo[2.2.2]octane;(3R,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6R)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane
CID 158712911
(3R,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;(3S,4R)-3-(2-methylpropyl)-1-azabicyclo[2.2.1]heptane;3-(2-methylpropyl)-1-azabicyclo[3.2.2]nonane;3-(2-methylpropyl)-1-azabicyclo[2.2.2]octane;(3R,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(3S,5S)-3-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6S)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane;(5R,6R)-6-(2-methylpropyl)-1-azabicyclo[3.2.1]octane
CID 160089456
Methane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane;1-methylazepane;1-methylpiperidine;1-methylpyrrolidine
CID 160395778
2-Methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane;1-methylazepane;1-methylpiperidine;1-methylpyrrolidine
CID 160915566
N,N-dimethyl-1-(1-methylpiperidin-4-yl)methanamine;1,4-dimethylpiperazine;1-methylazepane;1-methyl-4-(1-methylpiperidin-4-yl)piperazine;1-methylpiperidine;1-methyl-4-piperidin-1-ylpiperidine;1-methylpyrrolidine;1-methyl-4-(pyrrolidin-1-ylmethyl)piperidine;1-methyl-4-pyrrolidin-1-ylpiperidine
CID 161810695
3-ethyl-1-methylpiperidine;3-ethyl-1-methylpyrrolidine;3-ethylpiperidine;4-ethylpiperidine;3-ethylpyrrolidine;(3S)-3-methylazepane;(4S)-4-methylazepane;(3S)-3-methylpiperidine;4-methylpiperidine
CID 167645494
7,7-Dimethyl-1-azabicyclo[2.2.1]heptane;2,2-dimethyl-1-azabicyclo[3.2.2]nonane;2,2-dimethyl-1-azabicyclo[2.2.2]octane;1,2,2-trimethylpiperidine;1,3,3-trimethylpiperidine;1,4,4-trimethylpiperidine;1,2,2-trimethylpyrrolidine
CID 167679580

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane?
The IUPAC name of 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane (CID 167580657) is 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane?
The canonical SMILES for 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane is C1CC2CCN(C1)CC2.C1CN2CCC1C2.C1CN2CCC1CC2.CCC.CCC.CCC.CCC.CCC.CN1CCCC1.CN1CCCCC1.
What is the InChIKey of 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane?
The InChIKey is HDDZAOQAHUGCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C7H13N.C6H11N.C6H13N.C5H11N.5C3H8/c1-2-8-3-6-9(5-1)7-4-8;1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-7;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;5*1-3-2/h8H,1-7H2;7H,1-6H2;6H,1-5H2;2-6H2,1H3;2-5H2,1H3;5*3H2,1-2H3.
What are the key properties of 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane?
1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane has a molecular weight of 738.38 g/mol, XLogP of 12.20, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptane;1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1-methylpiperidine;1-methylpyrrolidine;propane is sourced from PubChem (CID 167580657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).