butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate

C21H26N4O3 — CID 139581330

IUPACbutyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(N2C[C@@H]3C[C@H]2CO3)cn1
InChIInChI=1S/C21H26N4O3/c1-2-3-6-27-21(26)17-8-19(24-11-18(23-13-24)14-4-5-14)20(9-22-17)25-10-16-7-15(25)12-28-16/h8-9,11,13-16H,2-7,10,12H2,1H3/t15-,16-/m0/s1
InChIKeyNUEHSTTUDPZCHG-HOTGVXAUSA-N
MW382.46 g/mol
LogP3.08
Rot. Bonds7

About butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate

butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate (PubChem CID 139581330) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate
PubChem CID139581330
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(N2C[C@@H]3C[C@H]2CO3)cn1
InChIInChI=1S/C21H26N4O3/c1-2-3-6-27-21(26)17-8-19(24-11-18(23-13-24)14-4-5-14)20(9-22-17)25-10-16-7-15(25)12-28-16/h8-9,11,13-16H,2-7,10,12H2,1H3/t15-,16-/m0/s1
InChIKeyNUEHSTTUDPZCHG-HOTGVXAUSA-N
XLogP3.08
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate?
The IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate (CID 139581330) is butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate?
The canonical SMILES for butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate is CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(N2C[C@@H]3C[C@H]2CO3)cn1.
What is the InChIKey of butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate?
The InChIKey is NUEHSTTUDPZCHG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-3-6-27-21(26)17-8-19(24-11-18(23-13-24)14-4-5-14)20(9-22-17)25-10-16-7-15(25)12-28-16/h8-9,11,13-16H,2-7,10,12H2,1H3/t15-,16-/m0/s1.
What are the key properties of butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate?
butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 139581330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).