3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane

C22H41N3 — CID 156518125

IUPAC3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)C1=CCN(C(C)CCC(C)N2C3CC2CN(C(C)C)C3)CC1
InChIInChI=1S/C22H41N3/c1-16(2)20-9-11-23(12-10-20)18(5)7-8-19(6)25-21-13-22(25)15-24(14-21)17(3)4/h9,16-19,21-22H,7-8,10-15H2,1-6H3
InChIKeyXLTVKCVOSDKLIA-UHFFFAOYSA-N
MW347.59 g/mol
LogP4.00
Rot. Bonds7

About 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane

3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 156518125) has the molecular formula C22H41N3 and a molecular weight of 347.59 g/mol. Its IUPAC name is 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID156518125
Molecular FormulaC22H41N3
Molecular Weight347.59 g/mol
Exact Mass347.33
IUPAC Name3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)C1=CCN(C(C)CCC(C)N2C3CC2CN(C(C)C)C3)CC1
InChIInChI=1S/C22H41N3/c1-16(2)20-9-11-23(12-10-20)18(5)7-8-19(6)25-21-13-22(25)15-24(14-21)17(3)4/h9,16-19,21-22H,7-8,10-15H2,1-6H3
InChIKeyXLTVKCVOSDKLIA-UHFFFAOYSA-N
XLogP4.00
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane (CID 156518125) is 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)C1=CCN(C(C)CCC(C)N2C3CC2CN(C(C)C)C3)CC1.
What is the InChIKey of 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XLTVKCVOSDKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3/c1-16(2)20-9-11-23(12-10-20)18(5)7-8-19(6)25-21-13-22(25)15-24(14-21)17(3)4/h9,16-19,21-22H,7-8,10-15H2,1-6H3.
What are the key properties of 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 347.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 156518125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).