3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane

C16H31N3 — CID 115313913

IUPAC3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)N1CCCC(N2CCC3CCC(C2)N3)CC1
InChIInChI=1S/C16H31N3/c1-13(2)18-9-3-4-16(8-11-18)19-10-7-14-5-6-15(12-19)17-14/h13-17H,3-12H2,1-2H3
InChIKeyCODRGFNSSZMERY-UHFFFAOYSA-N
MW265.44 g/mol
LogP2.08
Rot. Bonds2

About 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane

3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115313913) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115313913
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)N1CCCC(N2CCC3CCC(C2)N3)CC1
InChIInChI=1S/C16H31N3/c1-13(2)18-9-3-4-16(8-11-18)19-10-7-14-5-6-15(12-19)17-14/h13-17H,3-12H2,1-2H3
InChIKeyCODRGFNSSZMERY-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-3,9-diazabicyclo[4.2.1]nonane
CID 115313678
4-(3-piperazin-1-ylazetidin-1-yl)-1-propan-2-ylazepane
CID 66203370
3-(4-propan-2-ylcyclohexyl)-3,9-diazabicyclo[4.2.1]nonane
CID 113284769
3-(1-methylpyrrolidin-3-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115313910
3-(3,5-dimethylcyclohexyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115313832
[4-methyl-1-(1-propan-2-ylazepan-4-yl)piperidin-3-yl]methanamine
CID 114960152
3-[3-(2-methylpropyl)cyclohexyl]-3,9-diazabicyclo[4.2.1]nonane
CID 107429445
4-[(3R)-3-fluoropyrrolidin-1-yl]-1-propan-2-ylpiperidine
CID 156546117
4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 83262147
4-(azetidin-1-yl)-1-propan-2-ylpiperidine
CID 21054794
N-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-amine
CID 170184824
3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 146675589

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane (CID 115313913) is 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane is CC(C)N1CCCC(N2CCC3CCC(C2)N3)CC1.
What is the InChIKey of 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is CODRGFNSSZMERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13(2)18-9-3-4-16(8-11-18)19-10-7-14-5-6-15(12-19)17-14/h13-17H,3-12H2,1-2H3.
What are the key properties of 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 265.44 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylazepan-4-yl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115313913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).