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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Related Compounds

9-methyl-3-pyridin-3-yl-3,9-diazabicyclo[3.3.1]nonane
CID 24752137
3-pyridin-3-yl-3-azabicyclo[3.1.0]hexane
CID 175933789
4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane
CID 160649448
4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione
CID 140665137
(1R,5S)-6-pyridin-3-yl-2,6-diazabicyclo[3.2.1]octane
CID 69423989
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 159096161
4-pyridin-3-ylazepane
CID 83262248
9-pyridin-3-yl-4-azabicyclo[5.3.1]undecane
CID 57485548
3-(3-methylpiperidin-1-yl)pyridine
CID 139386622
N-methyl-1-pyridin-3-ylazepan-3-amine
CID 10219904
(1R,6S)-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
CID 10058322
6-ethyl-3-methyl-1-pyridin-3-yl-1,5-diazocane
CID 54972790

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).