3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane

C18H28N4 — CID 71678310

IUPAC3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane
SMILESc1cncc(N2CC3CC(C2)CN(C2CCCNCC2)C3)c1
InChIInChI=1S/C18H28N4/c1-3-17(5-8-19-6-1)21-11-15-9-16(12-21)14-22(13-15)18-4-2-7-20-10-18/h2,4,7,10,15-17,19H,1,3,5-6,8-9,11-14H2
InChIKeyGWHUXDPZWWRDNC-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.98
Rot. Bonds2

About 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane

3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 71678310) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID71678310
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane
SMILESc1cncc(N2CC3CC(C2)CN(C2CCCNCC2)C3)c1
InChIInChI=1S/C18H28N4/c1-3-17(5-8-19-6-1)21-11-15-9-16(12-21)14-22(13-15)18-4-2-7-20-10-18/h2,4,7,10,15-17,19H,1,3,5-6,8-9,11-14H2
InChIKeyGWHUXDPZWWRDNC-UHFFFAOYSA-N
XLogP1.98
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane (CID 71678310) is 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane is c1cncc(N2CC3CC(C2)CN(C2CCCNCC2)C3)c1.
What is the InChIKey of 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is GWHUXDPZWWRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-3-17(5-8-19-6-1)21-11-15-9-16(12-21)14-22(13-15)18-4-2-7-20-10-18/h2,4,7,10,15-17,19H,1,3,5-6,8-9,11-14H2.
What are the key properties of 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane?
3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 300.45 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-yl)-7-pyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 71678310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).