methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate

C18H24BrN3O2 — CID 118263654

IUPACmethyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC2C(C1)C2NC1CCCCC1
InChIInChI=1S/C18H24BrN3O2/c1-24-18(23)13-7-11(19)8-20-17(13)22-9-14-15(10-22)16(14)21-12-5-3-2-4-6-12/h7-8,12,14-16,21H,2-6,9-10H2,1H3
InChIKeyCSEGOEORTNNMFW-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.99
Rot. Bonds4

About methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate

methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate (PubChem CID 118263654) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate
PubChem CID118263654
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Namemethyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC2C(C1)C2NC1CCCCC1
InChIInChI=1S/C18H24BrN3O2/c1-24-18(23)13-7-11(19)8-20-17(13)22-9-14-15(10-22)16(14)21-12-5-3-2-4-6-12/h7-8,12,14-16,21H,2-6,9-10H2,1H3
InChIKeyCSEGOEORTNNMFW-UHFFFAOYSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate (CID 118263654) is methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC2C(C1)C2NC1CCCCC1.
What is the InChIKey of methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate?
The InChIKey is CSEGOEORTNNMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-24-18(23)13-7-11(19)8-20-17(13)22-9-14-15(10-22)16(14)21-12-5-3-2-4-6-12/h7-8,12,14-16,21H,2-6,9-10H2,1H3.
What are the key properties of methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).