6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide

C22H21BrN4O2 — CID 166831346

IUPAC6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC1CC2(CCC2)C1)c1cc2cc(Br)cnc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C22H21BrN4O2/c23-16-7-15-8-18(20(28)26-17-9-22(10-17)4-2-5-22)21(29)27(19(15)25-12-16)13-14-3-1-6-24-11-14/h1,3,6-8,11-12,17H,2,4-5,9-10,13H2,(H,26,28)
InChIKeyBWMYVWJUVYBPMS-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.66
Rot. Bonds4

About 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide

6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 166831346) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
PubChem CID166831346
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC1CC2(CCC2)C1)c1cc2cc(Br)cnc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C22H21BrN4O2/c23-16-7-15-8-18(20(28)26-17-9-22(10-17)4-2-5-22)21(29)27(19(15)25-12-16)13-14-3-1-6-24-11-14/h1,3,6-8,11-12,17H,2,4-5,9-10,13H2,(H,26,28)
InChIKeyBWMYVWJUVYBPMS-UHFFFAOYSA-N
XLogP3.66
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide (CID 166831346) is 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide is O=C(NC1CC2(CCC2)C1)c1cc2cc(Br)cnc2n(Cc2cccnc2)c1=O.
What is the InChIKey of 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The InChIKey is BWMYVWJUVYBPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c23-16-7-15-8-18(20(28)26-17-9-22(10-17)4-2-5-22)21(29)27(19(15)25-12-16)13-14-3-1-6-24-11-14/h1,3,6-8,11-12,17H,2,4-5,9-10,13H2,(H,26,28).
What are the key properties of 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 453.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxo-1-(pyridin-3-ylmethyl)-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 166831346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).