3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane

C22H44N4 — CID 135188562

IUPAC3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCN1C2CC1CN(C(C)CCC(C)N1CCN(C(C)C)CC1(C)C)C2
InChIInChI=1S/C22H44N4/c1-8-25-20-13-21(25)15-24(14-20)18(4)9-10-19(5)26-12-11-23(17(2)3)16-22(26,6)7/h17-21H,8-16H2,1-7H3
InChIKeyDSBNNJINISATSV-UHFFFAOYSA-N
MW364.62 g/mol
LogP3.13
Rot. Bonds7

About 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane

3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 135188562) has the molecular formula C22H44N4 and a molecular weight of 364.62 g/mol. Its IUPAC name is 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID135188562
Molecular FormulaC22H44N4
Molecular Weight364.62 g/mol
Exact Mass364.36
IUPAC Name3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCN1C2CC1CN(C(C)CCC(C)N1CCN(C(C)C)CC1(C)C)C2
InChIInChI=1S/C22H44N4/c1-8-25-20-13-21(25)15-24(14-20)18(4)9-10-19(5)26-12-11-23(17(2)3)16-22(26,6)7/h17-21H,8-16H2,1-7H3
InChIKeyDSBNNJINISATSV-UHFFFAOYSA-N
XLogP3.13
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane (CID 135188562) is 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane is CCN1C2CC1CN(C(C)CCC(C)N1CCN(C(C)C)CC1(C)C)C2.
What is the InChIKey of 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is DSBNNJINISATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4/c1-8-25-20-13-21(25)15-24(14-20)18(4)9-10-19(5)26-12-11-23(17(2)3)16-22(26,6)7/h17-21H,8-16H2,1-7H3.
What are the key properties of 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 364.62 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-6-ethyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 135188562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).