2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane — IUPAC name, SMILES, InChIKey & properties

Name: 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane

2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 160729615) has the molecular formula C67H137N13 and a molecular weight of 1124.92 g/mol. Its IUPAC name is 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name	2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID	160729615
Molecular Formula	C67H137N13
Molecular Weight	1124.92 g/mol
Exact Mass	1124.11
IUPAC Name	2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane
SMILES	CC.CC.CC.CN1C2CCCC1CC2.CN1CC2CC(C1)N2C.CN1CC2CC1CN2C.CN1CC2CCC(C1)N2C.CN1CC2CCC(C1)N2C.CN1CC2CCC1C2.CN1CC2CCC1CC2.CN1CC2CCC1CN2C
InChI	InChI=1S/3C8H16N2.2C8H15N.2C7H14N2.C7H13N.3C2H6/c1-9-5-8-4-3-7(9)6-10(8)2;21-9-5-7-3-4-8(6-9)10(7)2;1-9-6-7-2-4-8(9)5-3-7;1-9-7-3-2-4-8(9)6-5-7;1-8-4-7-3-6(8)5-9(7)2;1-8-4-6-3-7(5-8)9(6)2;1-8-5-6-2-3-7(8)4-6;31-2/h37-8H,3-6H2,1-2H3;27-8H,2-6H2,1H3;26-7H,3-5H2,1-2H3;6-7H,2-5H2,1H3;31-2H3
InChIKey	RUDUNZJHEVICBJ-UHFFFAOYSA-N
XLogP	8.50
TPSA	42.12 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.92
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Analyze 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane?

The IUPAC name of 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane (CID 160729615) is 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane is CC.CC.CC.CN1C2CCCC1CC2.CN1CC2CC(C1)N2C.CN1CC2CC1CN2C.CN1CC2CCC(C1)N2C.CN1CC2CCC(C1)N2C.CN1CC2CCC1C2.CN1CC2CCC1CC2.CN1CC2CCC1CN2C.

What is the InChIKey of 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane?

The InChIKey is RUDUNZJHEVICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H16N2.2C8H15N.2C7H14N2.C7H13N.3C2H6/c1-9-5-8-4-3-7(9)6-10(8)2;2*1-9-5-7-3-4-8(6-9)10(7)2;1-9-6-7-2-4-8(9)5-3-7;1-9-7-3-2-4-8(9)6-5-7;1-8-4-7-3-6(8)5-9(7)2;1-8-4-6-3-7(5-8)9(6)2;1-8-5-6-2-3-7(8)4-6;3*1-2/h3*7-8H,3-6H2,1-2H3;2*7-8H,2-6H2,1H3;2*6-7H,3-5H2,1-2H3;6-7H,2-5H2,1H3;3*1-2H3.

What are the key properties of 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane?

Where does this data come from?

All data for 2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);ethane;2-methyl-2-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 160729615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).