3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C25H25BrN4O3 — CID 46207519

IUPAC3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccnc1)N1CCC2(CC1)CC(c1cccc(Oc3ccc(Br)cn3)c1)CO2
InChIInChI=1S/C25H25BrN4O3/c26-20-6-7-23(28-15-20)33-22-5-1-3-18(13-22)19-14-25(32-17-19)8-11-30(12-9-25)24(31)29-21-4-2-10-27-16-21/h1-7,10,13,15-16,19H,8-9,11-12,14,17H2,(H,29,31)
InChIKeyOXAZPMDNGGVLPN-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.60
Rot. Bonds4

About 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 46207519) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID46207519
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Name3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccnc1)N1CCC2(CC1)CC(c1cccc(Oc3ccc(Br)cn3)c1)CO2
InChIInChI=1S/C25H25BrN4O3/c26-20-6-7-23(28-15-20)33-22-5-1-3-18(13-22)19-14-25(32-17-19)8-11-30(12-9-25)24(31)29-21-4-2-10-27-16-21/h1-7,10,13,15-16,19H,8-9,11-12,14,17H2,(H,29,31)
InChIKeyOXAZPMDNGGVLPN-UHFFFAOYSA-N
XLogP5.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 46207519) is 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is O=C(Nc1cccnc1)N1CCC2(CC1)CC(c1cccc(Oc3ccc(Br)cn3)c1)CO2.
What is the InChIKey of 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is OXAZPMDNGGVLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c26-20-6-7-23(28-15-20)33-22-5-1-3-18(13-22)19-14-25(32-17-19)8-11-30(12-9-25)24(31)29-21-4-2-10-27-16-21/h1-7,10,13,15-16,19H,8-9,11-12,14,17H2,(H,29,31).
What are the key properties of 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46207519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).