3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C19H31N3 — CID 157081687

IUPAC3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC=C1C=CC(CN2C3CC2CN(C(C)(C)C)C3)=CN1CCC
InChIInChI=1S/C19H31N3/c1-6-9-20-11-16(8-7-15(20)2)12-22-17-10-18(22)14-21(13-17)19(3,4)5/h7-8,11,17-18H,2,6,9-10,12-14H2,1,3-5H3
InChIKeyGCQZQWYARWGSOT-UHFFFAOYSA-N
MW301.48 g/mol
LogP3.22
Rot. Bonds4

About 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 157081687) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID157081687
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC=C1C=CC(CN2C3CC2CN(C(C)(C)C)C3)=CN1CCC
InChIInChI=1S/C19H31N3/c1-6-9-20-11-16(8-7-15(20)2)12-22-17-10-18(22)14-21(13-17)19(3,4)5/h7-8,11,17-18H,2,6,9-10,12-14H2,1,3-5H3
InChIKeyGCQZQWYARWGSOT-UHFFFAOYSA-N
XLogP3.22
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 157081687) is 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is C=C1C=CC(CN2C3CC2CN(C(C)(C)C)C3)=CN1CCC.
What is the InChIKey of 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is GCQZQWYARWGSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-6-9-20-11-16(8-7-15(20)2)12-22-17-10-18(22)14-21(13-17)19(3,4)5/h7-8,11,17-18H,2,6,9-10,12-14H2,1,3-5H3.
What are the key properties of 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 301.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(6-methylidene-1-propyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 157081687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).